methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate

C19H17ClN2O4 — CID 53261361

IUPACmethyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2NC1=O
InChIInChI=1S/C19H17ClN2O4/c1-25-13-7-8-15-14(9-13)18(11-3-5-12(20)6-4-11)21-16(19(24)22-15)10-17(23)26-2/h3-9,16H,10H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyRXFQKJSMQSBJLZ-INIZCTEOSA-N
MW372.81 g/mol
LogP3.07
Rot. Bonds4

About methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate

methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate (PubChem CID 53261361) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
PubChem CID53261361
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2NC1=O
InChIInChI=1S/C19H17ClN2O4/c1-25-13-7-8-15-14(9-13)18(11-3-5-12(20)6-4-11)21-16(19(24)22-15)10-17(23)26-2/h3-9,16H,10H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyRXFQKJSMQSBJLZ-INIZCTEOSA-N
XLogP3.07
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 57465560
methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
CID 146727945
tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 89426505
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,4-dihydropyrazolo[3,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 123680427
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-bromo-5-(4-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3676999
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate (CID 53261361) is methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2NC1=O.
What is the InChIKey of methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate?
The InChIKey is RXFQKJSMQSBJLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-25-13-7-8-15-14(9-13)18(11-3-5-12(20)6-4-11)21-16(19(24)22-15)10-17(23)26-2/h3-9,16H,10H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate?
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate has a molecular weight of 372.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate is sourced from PubChem (CID 53261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).