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

C27H38N4O5 — CID 163694109

IUPACtert-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
SMILESCOC(=O)[C@](C)(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C27H38N4O5/c1-25(2,3)27(7,23(33)35-8)29-22(32)20-19-17-30(24(34)36-26(4,5)6)15-12-16-31(19)21(28-20)18-13-10-9-11-14-18/h9-11,13-14H,12,15-17H2,1-8H3,(H,29,32)/t27-/m0/s1
InChIKeyJVLSEEYTBNKSAX-MHZLTWQESA-N
MW498.62 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 163694109) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163694109
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Nametert-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
SMILESCOC(=O)[C@](C)(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C
InChIInChI=1S/C27H38N4O5/c1-25(2,3)27(7,23(33)35-8)29-22(32)20-19-17-30(24(34)36-26(4,5)6)15-12-16-31(19)21(28-20)18-13-10-9-11-14-18/h9-11,13-14H,12,15-17H2,1-8H3,(H,29,32)/t27-/m0/s1
InChIKeyJVLSEEYTBNKSAX-MHZLTWQESA-N
XLogP4.40
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
7-benzoyl-3-phenyl-N-(1-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 66932336
methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate
CID 87040351
N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 68830327
N-[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;methane
CID 161473929
methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 25132098
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@](C)(NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JVLSEEYTBNKSAX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N4O5/c1-25(2,3)27(7,23(33)35-8)29-22(32)20-19-17-30(24(34)36-26(4,5)6)15-12-16-31(19)21(28-20)18-13-10-9-11-14-18/h9-11,13-14H,12,15-17H2,1-8H3,(H,29,32)/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.62 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163694109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).