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methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 340477
Molecular Formular: C26H31FN2O5
Molecular Mass: 470.5331432
Monoisotopic Mass: 470.22170032
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)OCCc1c(F)cccc1)C(=O)OC
Canonical SMILES:
CCC[C@H]1C[C@H]1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccc1F
InChI:
InChI=1S/C26H31FN2O5/c1-3-6-18-15-19(18)25(31)28-11-9-21-24(26(32)33-2)22(16-23(30)29(21)13-12-28)34-14-10-17-7-4-5-8-20(17)27/h4-5,7-8,16,18-19H,3,6,9-15H2,1-2H3/t18-,19+/m0/s1
InChIKey:
JETYXHRTNNUMPD-RBUKOAKNSA-N

Cite this record

CBID:340477 http://www.chembase.cn/molecule-340477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13882049 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.8596597  LogD (pH = 7.4) 2.8596604 
Log P 2.8596604  Molar Refractivity 127.3448 cm3
Polarizability 48.004986 Å3 Polar Surface Area 76.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.47  LOG S -5.79 
Polar Surface Area 77.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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