(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C23H18Cl2N2O2 — CID 101245126

IUPAC(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H]([C@@H](O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H18Cl2N2O2/c1-27-19-12-11-17(25)13-18(19)20(14-5-3-2-4-6-14)26-21(23(27)29)22(28)15-7-9-16(24)10-8-15/h2-13,21-22,28H,1H3/t21-,22+/m1/s1
InChIKeyVSFROKMYJLZSNY-YADHBBJMSA-N
MW425.32 g/mol
LogP4.91
Rot. Bonds3

About (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 101245126) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID101245126
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H]([C@@H](O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H18Cl2N2O2/c1-27-19-12-11-17(25)13-18(19)20(14-5-3-2-4-6-14)26-21(23(27)29)22(28)15-7-9-16(24)10-8-15/h2-13,21-22,28H,1H3/t21-,22+/m1/s1
InChIKeyVSFROKMYJLZSNY-YADHBBJMSA-N
XLogP4.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101258209
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
CID 59714248
(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
CID 18346715

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 101245126) is (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H]([C@@H](O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VSFROKMYJLZSNY-YADHBBJMSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c1-27-19-12-11-17(25)13-18(19)20(14-5-3-2-4-6-14)26-21(23(27)29)22(28)15-7-9-16(24)10-8-15/h2-13,21-22,28H,1H3/t21-,22+/m1/s1.
What are the key properties of (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 425.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 101245126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).