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

C19H18ClFN2O2 — CID 2050320

IUPAC(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O2/c1-11(2)19(25)23-10-17(24)22-16-8-5-13(20)9-15(16)18(23)12-3-6-14(21)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyWHBSOYHODIKMFO-GOSISDBHSA-N
MW360.82 g/mol
LogP4.01
Rot. Bonds2

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

(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2050320) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2050320
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O2/c1-11(2)19(25)23-10-17(24)22-16-8-5-13(20)9-15(16)18(23)12-3-6-14(21)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyWHBSOYHODIKMFO-GOSISDBHSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756226
(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159834
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3236058
(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756173
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2050320) is (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(C)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WHBSOYHODIKMFO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-11(2)19(25)23-10-17(24)22-16-8-5-13(20)9-15(16)18(23)12-3-6-14(21)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 360.82 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2050320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).