[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate

C18H15ClN2O3 — CID 10871620

IUPAC[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H15ClN2O3/c1-11(22)24-10-16-18(23)21-15-8-7-13(19)9-14(15)17(20-16)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyNWMXJXQYYVGKBW-MRXNPFEDSA-N
MW342.78 g/mol
LogP3.06
Rot. Bonds3

About [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate

[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate (PubChem CID 10871620) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
PubChem CID10871620
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H15ClN2O3/c1-11(22)24-10-16-18(23)21-15-8-7-13(19)9-14(15)17(20-16)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyNWMXJXQYYVGKBW-MRXNPFEDSA-N
XLogP3.06
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
4-[[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
CID 644114
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 13307220
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67789785

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate?
The IUPAC name of [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate (CID 10871620) is [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate.
What is the SMILES notation for [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate?
The canonical SMILES for [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate is CC(=O)OC[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate?
The InChIKey is NWMXJXQYYVGKBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11(22)24-10-16-18(23)21-15-8-7-13(19)9-14(15)17(20-16)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate?
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate has a molecular weight of 342.78 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate is sourced from PubChem (CID 10871620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).