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

C23H18Cl2N2O3 — CID 2159898

IUPAC(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H18Cl2N2O3/c24-16-6-9-18(10-7-16)30-14-22(29)27-13-21(28)26-20-11-8-17(25)12-19(20)23(27)15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,26,28)/t23-/m0/s1
InChIKeyUKTMXHKAQBBKKR-QHCPKHFHSA-N
MW441.31 g/mol
LogP4.94
Rot. Bonds4

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

(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159898) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159898
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H18Cl2N2O3/c24-16-6-9-18(10-7-16)30-14-22(29)27-13-21(28)26-20-11-8-17(25)12-19(20)23(27)15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,26,28)/t23-/m0/s1
InChIKeyUKTMXHKAQBBKKR-QHCPKHFHSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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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)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160084
7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23823234
7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23875495
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159656
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050607
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160025
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
8-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994682

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159898) is (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1.
What is the InChIKey of (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is UKTMXHKAQBBKKR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c24-16-6-9-18(10-7-16)30-14-22(29)27-13-21(28)26-20-11-8-17(25)12-19(20)23(27)15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,26,28)/t23-/m0/s1.
What are the key properties of (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 441.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).