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3-[(3,5-difluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

ChemBase ID: 341686
Molecular Formular: C25H27F2N3O4
Molecular Mass: 471.4963864
Monoisotopic Mass: 471.1969628
SMILES and InChIs

SMILES:
c1(c2n(c(=O)cc1OC)CCN(Cc1cc(cc(c1)F)F)CC2)C(=O)N(C(c1occc1)C)C
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1cc(F)cc(c1)F
InChI:
InChI=1S/C25H27F2N3O4/c1-16(21-5-4-10-34-21)28(2)25(32)24-20-6-7-29(15-17-11-18(26)13-19(27)12-17)8-9-30(20)23(31)14-22(24)33-3/h4-5,10-14,16H,6-9,15H2,1-3H3
InChIKey:
CVJGHWCTBWDJLG-UHFFFAOYSA-N

Cite this record

CBID:341686 http://www.chembase.cn/molecule-341686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,5-difluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
IUPAC Traditional name
3-[(3,5-difluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
Synonyms
3-(3,5-difluorobenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14053507 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) 1.0991197  LogD (pH = 7.4) 1.9573932 
Log P 1.9933311  Molar Refractivity 125.654 cm3
Polarizability 46.51264 Å3 Polar Surface Area 66.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.98  LOG S -3.7 
Polar Surface Area 67.92 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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