(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H22N2O4 — CID 124587721

IUPAC(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13-12-22(16-7-5-4-6-15(16)21-20(13)24)19(23)11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyARKSCWLPVAQCCV-CYBMUJFWSA-N
MW354.41 g/mol
LogP2.87
Rot. Bonds4

About (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 124587721) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID124587721
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13-12-22(16-7-5-4-6-15(16)21-20(13)24)19(23)11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyARKSCWLPVAQCCV-CYBMUJFWSA-N
XLogP2.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

(3S)-3-methyl-5-(2-quinolin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124623018
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 17462364
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95784104
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
2-(3,4-dimethoxyphenyl)-1-(3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110746276
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 124587721) is (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is COc1ccc(CC(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ARKSCWLPVAQCCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-12-22(16-7-5-4-6-15(16)21-20(13)24)19(23)11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1.
What are the key properties of (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 354.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 124587721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).