methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate

C23H31N3O3 — CID 58135615

IUPACmethyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31N3O3/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16/h6-8,10-11,17H,9,12-15H2,1-5H3/t17-/m1/s1
InChIKeyDNGXDRWUPMFMCM-QGZVFWFLSA-N
MW397.52 g/mol
LogP3.79
Rot. Bonds5

About methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate

methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate (PubChem CID 58135615) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate
PubChem CID58135615
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31N3O3/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16/h6-8,10-11,17H,9,12-15H2,1-5H3/t17-/m1/s1
InChIKeyDNGXDRWUPMFMCM-QGZVFWFLSA-N
XLogP3.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate with MolForge

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Related Compounds

ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate
CID 20904947
Ethyl 1-[3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carbonyl]piperidine-3-carboxylate
CID 46273781
(2S)-2-[2-[3-(3,4-difluorophenyl)-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054128
methyl (2S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoate
CID 58054141
(2S)-2-[2-[3-(3,4-difluorophenyl)-6,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054232
(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054250
(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide
CID 58054253
(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054272
(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054291
(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide
CID 58054318
(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide
CID 58135553
(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide
CID 58135567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate (CID 58135615) is methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate is COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate?
The InChIKey is DNGXDRWUPMFMCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16/h6-8,10-11,17H,9,12-15H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate?
methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate has a molecular weight of 397.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate is sourced from PubChem (CID 58135615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).