(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H25FN2O2 — CID 2159477

IUPAC(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CCCc1ccccc1)CC(=O)N2
InChIInChI=1S/C26H25FN2O2/c1-18-10-15-23-22(16-18)26(20-11-13-21(27)14-12-20)29(17-24(30)28-23)25(31)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,26H,5,8-9,17H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyUNGMGEUTPYHDSG-SANMLTNESA-N
MW416.50 g/mol
LogP5.03
Rot. Bonds5

About (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159477) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159477
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CCCc1ccccc1)CC(=O)N2
InChIInChI=1S/C26H25FN2O2/c1-18-10-15-23-22(16-18)26(20-11-13-21(27)14-12-20)29(17-24(30)28-23)25(31)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,26H,5,8-9,17H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyUNGMGEUTPYHDSG-SANMLTNESA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7233008
7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23828565
(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756173
(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159464
(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159627
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159493
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159477) is (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CCCc1ccccc1)CC(=O)N2.
What is the InChIKey of (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is UNGMGEUTPYHDSG-SANMLTNESA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-18-10-15-23-22(16-18)26(20-11-13-21(27)14-12-20)29(17-24(30)28-23)25(31)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,26H,5,8-9,17H2,1H3,(H,28,30)/t26-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 416.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).