7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C20H21ClN2O2 — CID 101062094

IUPAC7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCCC(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C20H21ClN2O2/c1-3-7-17(24)19-20(25)23(2)16-11-10-14(21)12-15(16)18(22-19)13-8-5-4-6-9-13/h4-6,8-12,17,19,24H,3,7H2,1-2H3
InChIKeyQRBDUAPGAUAGAE-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.68
Rot. Bonds4

About 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 101062094) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID101062094
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCCC(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C20H21ClN2O2/c1-3-7-17(24)19-20(25)23(2)16-11-10-14(21)12-15(16)18(22-19)13-8-5-4-6-9-13/h4-6,8-12,17,19,24H,3,7H2,1-2H3
InChIKeyQRBDUAPGAUAGAE-UHFFFAOYSA-N
XLogP3.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.68
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-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
(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
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
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
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)-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
(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 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 101062094) is 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CCCC(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QRBDUAPGAUAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-3-7-17(24)19-20(25)23(2)16-11-10-14(21)12-15(16)18(22-19)13-8-5-4-6-9-13/h4-6,8-12,17,19,24H,3,7H2,1-2H3.
What are the key properties of 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 356.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 101062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).