(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H17ClF2N2O3 — CID 2160084

IUPAC(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C23H17ClF2N2O3/c24-15-3-8-18(9-4-15)31-13-22(30)28-12-21(29)27-20-10-7-17(26)11-19(20)23(28)14-1-5-16(25)6-2-14/h1-11,23H,12-13H2,(H,27,29)/t23-/m0/s1
InChIKeyNDCSBQDQAPFNFE-QHCPKHFHSA-N
MW442.85 g/mol
LogP4.57
Rot. Bonds4

About (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160084) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160084
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Name(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C23H17ClF2N2O3/c24-15-3-8-18(9-4-15)31-13-22(30)28-12-21(29)27-20-10-7-17(26)11-19(20)23(28)14-1-5-16(25)6-2-14/h1-11,23H,12-13H2,(H,27,29)/t23-/m0/s1
InChIKeyNDCSBQDQAPFNFE-QHCPKHFHSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160025
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159464
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23823234
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160059
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160084) is (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NDCSBQDQAPFNFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-15-3-8-18(9-4-15)31-13-22(30)28-12-21(29)27-20-10-7-17(26)11-19(20)23(28)14-1-5-16(25)6-2-14/h1-11,23H,12-13H2,(H,27,29)/t23-/m0/s1.
What are the key properties of (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 442.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).