N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide

C27H31FN4O4 — CID 70966275

IUPACN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide
SMILESCOCCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C27H31FN4O4/c1-32-21-8-4-3-7-20(21)23(19-11-9-18(17-28)10-12-19)29-24(25(32)34)30-26(35)27(14-5-6-15-27)31-22(33)13-16-36-2/h3-4,7-12,24H,5-6,13-17H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyFRQAKPGBQIXMNB-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.88
Rot. Bonds8

About N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide

N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide (PubChem CID 70966275) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide
PubChem CID70966275
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide
SMILESCOCCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C27H31FN4O4/c1-32-21-8-4-3-7-20(21)23(19-11-9-18(17-28)10-12-19)29-24(25(32)34)30-26(35)27(14-5-6-15-27)31-22(33)13-16-36-2/h3-4,7-12,24H,5-6,13-17H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyFRQAKPGBQIXMNB-UHFFFAOYSA-N
XLogP2.88
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

Bms 906024
CID 66550890
Compound E
CID 11306390
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 71712019
CID 71712019
4-{3-[(S)-3-(3,4-Difluoro-phenyl)-2-methyl-propionylamino]-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl}-benzamide
CID 44354431
(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-pentan-3-yl-3-(3,3,3-trifluoropropyl)butanediamide
CID 118732178
1-(3-Fluoro-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10046672
4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10115103
4-[3-[3-(3,5-difluorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10116431
4-[3-[3-(4-fluorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10182914
4-[3-[3-(3,4-difluorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10205809
4-[1-methyl-2-oxo-3-(3-phenylpropanoylamino)-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10297018

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide (CID 70966275) is N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide is COCCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1.
What is the InChIKey of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide?
The InChIKey is FRQAKPGBQIXMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-32-21-8-4-3-7-20(21)23(19-11-9-18(17-28)10-12-19)29-24(25(32)34)30-26(35)27(14-5-6-15-27)31-22(33)13-16-36-2/h3-4,7-12,24H,5-6,13-17H2,1-2H3,(H,30,35)(H,31,33).
What are the key properties of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide?
N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-methoxypropanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 70966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).