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

C24H26F2N2O2 — CID 2160059

IUPAC(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)[C@H](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)/t24-/m1/s1
InChIKeySBSMUQXSHOQGLJ-XMMPIXPASA-N
MW412.48 g/mol
LogP5.20
Rot. Bonds4

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

(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160059) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160059
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCC2CCCCC2)[C@H](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)/t24-/m1/s1
InChIKeySBSMUQXSHOQGLJ-XMMPIXPASA-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

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Related Compounds

4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23931694
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050607
(5R)-4-(cyclohexanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050723
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160084
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160025
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756230
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159477

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160059) is (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCC2CCCCC2)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SBSMUQXSHOQGLJ-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-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 (5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).