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

C23H28F2N2O3 — CID 58054141

IUPACmethyl (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
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C23H28F2N2O3/c1-23(2,3)15(22(29)30-4)13-19(28)20-18-8-6-5-7-11-27(18)21(26-20)14-9-10-16(24)17(25)12-14/h9-10,12,15H,5-8,11,13H2,1-4H3/t15-/m1/s1
InChIKeyQJERUMDAJTXDQN-OAHLLOKOSA-N
MW418.48 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 58054141) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58054141
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C23H28F2N2O3/c1-23(2,3)15(22(29)30-4)13-19(28)20-18-8-6-5-7-11-27(18)21(26-20)14-9-10-16(24)17(25)12-14/h9-10,12,15H,5-8,11,13H2,1-4H3/t15-/m1/s1
InChIKeyQJERUMDAJTXDQN-OAHLLOKOSA-N
XLogP4.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](CC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CCCCC2)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QJERUMDAJTXDQN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-23(2,3)15(22(29)30-4)13-19(28)20-18-8-6-5-7-11-27(18)21(26-20)14-9-10-16(24)17(25)12-14/h9-10,12,15H,5-8,11,13H2,1-4H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).