tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

C28H38N6O4 — CID 149223624

IUPACtert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCc1noc([C@](C)(NC(=O)c2nc(-c3ccccc3)n3c2CN(C(=O)OC(C)(C)C)CCC3)C(C)(C)C)n1
InChIInChI=1S/C28H38N6O4/c1-18-29-24(38-32-18)28(8,26(2,3)4)31-23(35)21-20-17-33(25(36)37-27(5,6)7)15-12-16-34(20)22(30-21)19-13-10-9-11-14-19/h9-11,13-14H,12,15-17H2,1-8H3,(H,31,35)/t28-/m0/s1
InChIKeyXIXPUEQSLOKUKG-NDEPHWFRSA-N
MW522.65 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 149223624) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID149223624
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Nametert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCc1noc([C@](C)(NC(=O)c2nc(-c3ccccc3)n3c2CN(C(=O)OC(C)(C)C)CCC3)C(C)(C)C)n1
InChIInChI=1S/C28H38N6O4/c1-18-29-24(38-32-18)28(8,26(2,3)4)31-23(35)21-20-17-33(25(36)37-27(5,6)7)15-12-16-34(20)22(30-21)19-13-10-9-11-14-19/h9-11,13-14H,12,15-17H2,1-8H3,(H,31,35)/t28-/m0/s1
InChIKeyXIXPUEQSLOKUKG-NDEPHWFRSA-N
XLogP5.07
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-[[(2R)-1-methoxy-2,3,3-trimethyl-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 163694109
tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 66931918
methyl 3-phenyl-1-(1-phenylethylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 66932026
tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 137443571
tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-7-carboxylate
CID 66660185
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 86974087
tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155213374
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
N-[2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxamide
CID 66931705
7-benzoyl-3-phenyl-N-(1-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66932336
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 149223624) is tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is Cc1noc([C@](C)(NC(=O)c2nc(-c3ccccc3)n3c2CN(C(=O)OC(C)(C)C)CCC3)C(C)(C)C)n1.
What is the InChIKey of tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is XIXPUEQSLOKUKG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-18-29-24(38-32-18)28(8,26(2,3)4)31-23(35)21-20-17-33(25(36)37-27(5,6)7)15-12-16-34(20)22(30-21)19-13-10-9-11-14-19/h9-11,13-14H,12,15-17H2,1-8H3,(H,31,35)/t28-/m0/s1.
What are the key properties of tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(2R)-3,3-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 149223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).