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

C19H24FN3O — CID 20904945

IUPACN-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C19H24FN3O/c1-3-13(2)21-19(24)17-16-10-5-4-6-11-23(16)18(22-17)14-8-7-9-15(20)12-14/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,21,24)
InChIKeyDCUJBFXXMTUZIF-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.94
Rot. Bonds4

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

N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20904945) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20904945
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC NameN-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C19H24FN3O/c1-3-13(2)21-19(24)17-16-10-5-4-6-11-23(16)18(22-17)14-8-7-9-15(20)12-14/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,21,24)
InChIKeyDCUJBFXXMTUZIF-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20904945) is N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCC(C)NC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is DCUJBFXXMTUZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-3-13(2)21-19(24)17-16-10-5-4-6-11-23(16)18(22-17)14-8-7-9-15(20)12-14/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20904945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).