methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate

C22H29N3O3 — CID 58135607

IUPACmethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15/h5-7,9-10,16,23H,8,11-14H2,1-4H3/t16-/m1/s1
InChIKeyDVBFLYPZXZBEIC-MRXNPFEDSA-N
MW383.49 g/mol
LogP3.45
Rot. Bonds5

About methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate

methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate (PubChem CID 58135607) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
PubChem CID58135607
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15/h5-7,9-10,16,23H,8,11-14H2,1-4H3/t16-/m1/s1
InChIKeyDVBFLYPZXZBEIC-MRXNPFEDSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate with MolForge

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Related Compounds

(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-(2,5-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054243
(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
methyl (2S)-2-[[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 58054269
(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)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054301
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate (CID 58135607) is methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate is COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
The InChIKey is DVBFLYPZXZBEIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28-4)13-18(26)19-17-14-23-11-8-12-25(17)20(24-19)15-9-6-5-7-10-15/h5-7,9-10,16,23H,8,11-14H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate?
methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate has a molecular weight of 383.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanoate is sourced from PubChem (CID 58135607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).