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methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 510167
Molecular Formular: C23H22N4O5S
Molecular Mass: 466.50958
Monoisotopic Mass: 466.13109082
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
InChI:
InChI=1S/C23H22N4O5S/c1-31-23(30)21-18-6-7-26(22(29)17-13-24-33-25-17)8-9-27(18)20(28)12-19(21)32-16-10-14-4-2-3-5-15(14)11-16/h2-5,12-13,16H,6-11H2,1H3
InChIKey:
VNWKWHLTJWWCBW-UHFFFAOYSA-N

Cite this record

CBID:510167 http://www.chembase.cn/molecule-510167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazol-3-ylcarbonyl)-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 40482878 external link Add to cart
Data Source Data ID Price
ChemBridge
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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) 1.4831377  LogD (pH = 7.4) 1.4831377 
Log P 1.4831377  Molar Refractivity 124.0331 cm3
Polarizability 45.459408 Å3 Polar Surface Area 101.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -3.49 
Polar Surface Area 103.62 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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