1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide

C31H30F2N4O3 — CID 10119823

IUPAC1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2(NC(=O)Cc3cc(F)cc(F)c3)CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H30F2N4O3/c1-37-25-13-7-6-12-24(25)27(21-10-4-2-5-11-21)34-28(29(37)39)35-30(40)31(14-8-3-9-15-31)36-26(38)18-20-16-22(32)19-23(33)17-20/h2,4-7,10-13,16-17,19,28H,3,8-9,14-15,18H2,1H3,(H,35,40)(H,36,38)/t28-/m1/s1
InChIKeySEXOPZYJUNOWGX-MUUNZHRXSA-N
MW544.60 g/mol
LogP4.28
Rot. Bonds6

About 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide

1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide (PubChem CID 10119823) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide
PubChem CID10119823
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2(NC(=O)Cc3cc(F)cc(F)c3)CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H30F2N4O3/c1-37-25-13-7-6-12-24(25)27(21-10-4-2-5-11-21)34-28(29(37)39)35-30(40)31(14-8-3-9-15-31)36-26(38)18-20-16-22(32)19-23(33)17-20/h2,4-7,10-13,16-17,19,28H,3,8-9,14-15,18H2,1H3,(H,35,40)(H,36,38)/t28-/m1/s1
InChIKeySEXOPZYJUNOWGX-MUUNZHRXSA-N
XLogP4.28
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide (CID 10119823) is 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide is CN1C(=O)[C@@H](NC(=O)C2(NC(=O)Cc3cc(F)cc(F)c3)CCCCC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is SEXOPZYJUNOWGX-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-37-25-13-7-6-12-24(25)27(21-10-4-2-5-11-21)34-28(29(37)39)35-30(40)31(14-8-3-9-15-31)36-26(38)18-20-16-22(32)19-23(33)17-20/h2,4-7,10-13,16-17,19,28H,3,8-9,14-15,18H2,1H3,(H,35,40)(H,36,38)/t28-/m1/s1.
What are the key properties of 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide?
1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10119823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).