3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C20H26FN3O — CID 20905020

IUPAC3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C20H26FN3O/c1-14(2)10-11-22-20(25)18-17-9-4-3-5-12-24(17)19(23-18)15-7-6-8-16(21)13-15/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,22,25)
InChIKeyQQXMYEDECWGRNA-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.19
Rot. Bonds5

About 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20905020) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20905020
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C20H26FN3O/c1-14(2)10-11-22-20(25)18-17-9-4-3-5-12-24(17)19(23-18)15-7-6-8-16(21)13-15/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,22,25)
InChIKeyQQXMYEDECWGRNA-UHFFFAOYSA-N
XLogP4.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
N-cyclohexyl-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904946
N-(2,3-dimethylcyclohexyl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904944
N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904924
1-N-(2,6-dimethylphenyl)-3-N-(3-methylbutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077010
N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20905003
N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904997
1-N-(3-methylbutyl)-3-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073760
3-N-methyl-1-N-(3-methylbutyl)-3-N-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076952
N-(2-morpholin-4-ylethyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 35994381
N-(3-methylbutyl)-3-(pyrrolidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109074251

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20905020) is 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CC(C)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is QQXMYEDECWGRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14(2)10-11-22-20(25)18-17-9-4-3-5-12-24(17)19(23-18)15-7-6-8-16(21)13-15/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,22,25).
What are the key properties of 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20905020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).