N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C27H32FN5O4S — CID 66932563

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CCC2)C(C)(C)C
InChIInChI=1S/C27H32FN5O4S/c1-27(2,3)23(26(35)29-4)31-25(34)22-21-17-32(38(36,37)20-13-11-19(28)12-14-20)15-8-16-33(21)24(30-22)18-9-6-5-7-10-18/h5-7,9-14,23H,8,15-17H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyMSPQABUJHJNCKK-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.17
Rot. Bonds6

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66932563) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID66932563
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CCC2)C(C)(C)C
InChIInChI=1S/C27H32FN5O4S/c1-27(2,3)23(26(35)29-4)31-25(34)22-21-17-32(38(36,37)20-13-11-19(28)12-14-20)15-8-16-33(21)24(30-22)18-9-6-5-7-10-18/h5-7,9-14,23H,8,15-17H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyMSPQABUJHJNCKK-UHFFFAOYSA-N
XLogP3.17
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide with MolForge

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Related Compounds

(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
N-(Butan-2-YL)-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 20904945
3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 6626085
N-[2-(dipropylamino)ethyl]-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904996
N-(4-fluorobenzyl)-2,5-dimethyl-1-[1-(methylsulfonyl)-4-piperidyl]-1H-imidazole-4-carboxamide
CID 53181685
N-[2-(4-Fluorophenyl)ethyl]-1-(1-methanesulfonylpiperidin-4-YL)-2,5-dimethyl-1H-imidazole-4-carboxamide
CID 53181701
N-[2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]phenyl]sulfonyl-3-cyclopentylpropanamide
CID 44213189
N-[2-[4-[[2-butyl-5-[2-(butylamino)-2-oxoethyl]-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-4-methylpentanamide
CID 44213191
N-[2-[3-fluoro-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]phenyl]sulfonylpentanamide
CID 44213458
N-(3-fluorophenyl)-5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97525988
3-Phenyl-N7-(2-phenylethyl)-5H,6H,7H,8H,9H-imidazo[1,5-D][1,4]diazepine-1,7-dicarboxamide
CID 132339368
7-(2,5-Difluorobenzoyl)-N-methyl-3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-D][1,4]diazepine-1-carboxamide
CID 132437554

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66932563) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CCC2)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is MSPQABUJHJNCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-27(2,3)23(26(35)29-4)31-25(34)22-21-17-32(38(36,37)20-13-11-19(28)12-14-20)15-8-16-33(21)24(30-22)18-9-6-5-7-10-18/h5-7,9-14,23H,8,15-17H2,1-4H3,(H,29,35)(H,31,34).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66932563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).