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methyl 3-(1H-indol-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 410072
Molecular Formular: C28H30N4O4
Molecular Mass: 486.5622
Monoisotopic Mass: 486.22670546
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(Cc1[nH]c3c(c1)cccc3)CC2)OCCCc1cnccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc2c([nH]1)cccc2
InChI:
InChI=1S/C28H30N4O4/c1-35-28(34)27-24-10-12-31(19-22-16-21-8-2-3-9-23(21)30-22)13-14-32(24)26(33)17-25(27)36-15-5-7-20-6-4-11-29-18-20/h2-4,6,8-9,11,16-18,30H,5,7,10,12-15,19H2,1H3
InChIKey:
YJLVKADSUWHEFT-UHFFFAOYSA-N

Cite this record

CBID:410072 http://www.chembase.cn/molecule-410072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(1H-indol-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 3-(1H-indol-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 3-(1H-indol-2-ylmethyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24348374 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)
Acid pKa 15.660708  H Acceptors
H Donor LogD (pH = 5.5) 0.32824582 
LogD (pH = 7.4) 2.1968365  Log P 2.5042439 
Molar Refractivity 139.7281 cm3 Polarizability 54.022724 Å3
Polar Surface Area 87.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -5.35 
Polar Surface Area 89.45 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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