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

C22H22FN3O — CID 6626128

IUPAC3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCN(C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-25(18-11-4-2-5-12-18)22(27)20-19-13-6-3-7-14-26(19)21(24-20)16-9-8-10-17(23)15-16/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3
InChIKeyHXEDLZWCRGSEQE-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.69
Rot. Bonds3

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

3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 6626128) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID6626128
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCN(C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-25(18-11-4-2-5-12-18)22(27)20-19-13-6-3-7-14-26(19)21(24-20)16-9-8-10-17(23)15-16/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3
InChIKeyHXEDLZWCRGSEQE-UHFFFAOYSA-N
XLogP4.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 6626128) is 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CN(C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2)c1ccccc1.
What is the InChIKey of 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is HXEDLZWCRGSEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-25(18-11-4-2-5-12-18)22(27)20-19-13-6-3-7-14-26(19)21(24-20)16-9-8-10-17(23)15-16/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-methyl-N-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 6626128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).