tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

C27H37N3O5 — CID 58135699

IUPACtert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C27H37N3O5/c1-26(2,3)19(24(32)34-7)16-21(31)22-20-17-29(25(33)35-27(4,5)6)14-11-15-30(20)23(28-22)18-12-9-8-10-13-18/h8-10,12-13,19H,11,14-17H2,1-7H3/t19-/m1/s1
InChIKeyHREGCFFUQVGHET-LJQANCHMSA-N
MW483.61 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 58135699) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID58135699
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCOC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C27H37N3O5/c1-26(2,3)19(24(32)34-7)16-21(31)22-20-17-29(25(33)35-27(4,5)6)14-11-15-30(20)23(28-22)18-12-9-8-10-13-18/h8-10,12-13,19H,11,14-17H2,1-7H3/t19-/m1/s1
InChIKeyHREGCFFUQVGHET-LJQANCHMSA-N
XLogP5.10
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate with MolForge

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Related Compounds

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-(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
(2R)-2-[2-[3-(2,5-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-4,4-dimethylpentanamide
CID 58135578
(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135597
(2R)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-4,4-dimethylpentanamide
CID 58135598
(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 58135699) is tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is HREGCFFUQVGHET-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-26(2,3)19(24(32)34-7)16-21(31)22-20-17-29(25(33)35-27(4,5)6)14-11-15-30(20)23(28-22)18-12-9-8-10-13-18/h8-10,12-13,19H,11,14-17H2,1-7H3/t19-/m1/s1.
What are the key properties of tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3S)-3-methoxycarbonyl-4,4-dimethylpentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 58135699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).