(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H23ClN2O2 — CID 101258209

IUPAC(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESC/C(=C\c1ccccc1)[C@H](O)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C26H23ClN2O2/c1-17(15-18-9-5-3-6-10-18)25(30)24-26(31)29(2)22-14-13-20(27)16-21(22)23(28-24)19-11-7-4-8-12-19/h3-16,24-25,30H,1-2H3/b17-15+/t24-,25-/m0/s1
InChIKeySFVFWXHVGRVAOQ-NHJATQADSA-N
MW430.94 g/mol
LogP4.99
Rot. Bonds4

About (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 101258209) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID101258209
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESC/C(=C\c1ccccc1)[C@H](O)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C26H23ClN2O2/c1-17(15-18-9-5-3-6-10-18)25(30)24-26(31)29(2)22-14-13-20(27)16-21(22)23(28-24)19-11-7-4-8-12-19/h3-16,24-25,30H,1-2H3/b17-15+/t24-,25-/m0/s1
InChIKeySFVFWXHVGRVAOQ-NHJATQADSA-N
XLogP4.99
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101245126
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
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
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (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) is (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is C/C(=C\c1ccccc1)[C@H](O)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is SFVFWXHVGRVAOQ-NHJATQADSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-17(15-18-9-5-3-6-10-18)25(30)24-26(31)29(2)22-14-13-20(27)16-21(22)23(28-24)19-11-7-4-8-12-19/h3-16,24-25,30H,1-2H3/b17-15+/t24-,25-/m0/s1.
What are the key properties of (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 430.94 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-[(E,1S)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 101258209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).