3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C18H22FN3O — CID 6626085

IUPAC3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C18H22FN3O/c1-12(2)20-18(23)16-15-9-4-3-5-10-22(15)17(21-16)13-7-6-8-14(19)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,23)
InChIKeyOQQBRRZAISDAKX-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.55
Rot. Bonds3

About 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 6626085) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID6626085
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C18H22FN3O/c1-12(2)20-18(23)16-15-9-4-3-5-10-22(15)17(21-16)13-7-6-8-14(19)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,23)
InChIKeyOQQBRRZAISDAKX-UHFFFAOYSA-N
XLogP3.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 6626085) is 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is OQQBRRZAISDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12(2)20-18(23)16-15-9-4-3-5-10-22(15)17(21-16)13-7-6-8-14(19)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,23).
What are the key properties of 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 6626085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).