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

C23H31F2N5O2 — CID 46235239

IUPAC3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)C(C)CC2)C(C)(C)C
InChIInChI=1S/C23H31F2N5O2/c1-13-9-10-30-17(12-29(13)6)18(21(31)28-19(22(32)26-5)23(2,3)4)27-20(30)14-7-8-15(24)16(25)11-14/h7-8,11,13,19H,9-10,12H2,1-6H3,(H,26,32)(H,28,31)/t13?,19-/m1/s1
InChIKeyMCLQYWMQCFYOSP-GAGCMDECSA-N
MW447.53 g/mol
LogP2.94
Rot. Bonds4

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

3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 46235239) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID46235239
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)C(C)CC2)C(C)(C)C
InChIInChI=1S/C23H31F2N5O2/c1-13-9-10-30-17(12-29(13)6)18(21(31)28-19(22(32)26-5)23(2,3)4)27-20(30)14-7-8-15(24)16(25)11-14/h7-8,11,13,19H,9-10,12H2,1-6H3,(H,26,32)(H,28,31)/t13?,19-/m1/s1
InChIKeyMCLQYWMQCFYOSP-GAGCMDECSA-N
XLogP2.94
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 46235239) is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1CN(C)C(C)CC2)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is MCLQYWMQCFYOSP-GAGCMDECSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-13-9-10-30-17(12-29(13)6)18(21(31)28-19(22(32)26-5)23(2,3)4)27-20(30)14-7-8-15(24)16(25)11-14/h7-8,11,13,19H,9-10,12H2,1-6H3,(H,26,32)(H,28,31)/t13?,19-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 46235239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).