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

C23H31ClFN5O2 — CID 68922867

IUPAC3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)ccc2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31ClFN5O2/c1-6-26-22(32)19(23(2,3)4)28-21(31)18-17-13-29(5)10-7-11-30(17)20(27-18)15-12-14(24)8-9-16(15)25/h8-9,12,19H,6-7,10-11,13H2,1-5H3,(H,26,32)(H,28,31)
InChIKeyCEPLLRUXMFXGRZ-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.46
Rot. Bonds5

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

3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68922867) has the molecular formula C23H31ClFN5O2 and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68922867
Molecular FormulaC23H31ClFN5O2
Molecular Weight463.99 g/mol
Exact Mass463.22
IUPAC Name3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)ccc2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31ClFN5O2/c1-6-26-22(32)19(23(2,3)4)28-21(31)18-17-13-29(5)10-7-11-30(17)20(27-18)15-12-14(24)8-9-16(15)25/h8-9,12,19H,6-7,10-11,13H2,1-5H3,(H,26,32)(H,28,31)
InChIKeyCEPLLRUXMFXGRZ-UHFFFAOYSA-N
XLogP3.46
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-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-(4-chlorobenzyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 16018396
3-(4-Chlorophenyl)-N-(2-phenylethyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021681
1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
CID 134808654
N-[(2-Chlorophenyl)methyl]-3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16018394
N-[2-(4-Chlorophenyl)ethyl]-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16020461
3-(4-Chlorophenyl)-N-[(4-methylphenyl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021651
3-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 16021653
N-Benzyl-3-(4-chlorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021679
N-Benzyl-3-(4-chlorophenyl)-N-methyl-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021683
N-Benzyl-3-(4-chlorophenyl)-N-(propan-2-YL)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021711
N-(Butan-2-YL)-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 20904945

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68922867) is 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CCNC(=O)C(NC(=O)c1nc(-c2cc(Cl)ccc2F)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is CEPLLRUXMFXGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O2/c1-6-26-22(32)19(23(2,3)4)28-21(31)18-17-13-29(5)10-7-11-30(17)20(27-18)15-12-14(24)8-9-16(15)25/h8-9,12,19H,6-7,10-11,13H2,1-5H3,(H,26,32)(H,28,31).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68922867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).