4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H26F2N2O2 — CID 4577258

IUPAC4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C24H26F2N2O2/c25-18-9-7-17(8-10-18)24-20-14-19(26)11-12-21(20)27-22(29)15-28(24)23(30)13-6-16-4-2-1-3-5-16/h7-12,14,16,24H,1-6,13,15H2,(H,27,29)
InChIKeySBSMUQXSHOQGLJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.20
Rot. Bonds4

About 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4577258) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4577258
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C24H26F2N2O2/c25-18-9-7-17(8-10-18)24-20-14-19(26)11-12-21(20)27-22(29)15-28(24)23(30)13-6-16-4-2-1-3-5-16/h7-12,14,16,24H,1-6,13,15H2,(H,27,29)
InChIKeySBSMUQXSHOQGLJ-UHFFFAOYSA-N
XLogP5.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Ro 4929097
CID 49867930
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Cyclopeptine
CID 179574
Compound E
CID 11306390
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
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
2-Amino-2-methyl-N-((3R)-2,3,4,5-tetrahydro-1-((2'-((((methylamino)carbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-2-oxo-1H-1-benzazepin-3-yl)propanamide
CID 9807597
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
N-Cyclopropylmethyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin 7-yl)-malonamide
CID 11257831
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
CID 11305056
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 11396006
N-[2-(azepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 579553

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4577258) is 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCC2CCCCC2)C(c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SBSMUQXSHOQGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c25-18-9-7-17(8-10-18)24-20-14-19(26)11-12-21(20)27-22(29)15-28(24)23(30)13-6-16-4-2-1-3-5-16/h7-12,14,16,24H,1-6,13,15H2,(H,27,29).
What are the key properties of 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 412.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).