azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone

C21H26FN3O — CID 20904950

IUPACazepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCCCCC1
InChIInChI=1S/C21H26FN3O/c22-17-10-8-9-16(15-17)20-23-19(18-11-4-3-7-14-25(18)20)21(26)24-12-5-1-2-6-13-24/h8-10,15H,1-7,11-14H2
InChIKeyPWIKCPRVCWXQEI-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.43
Rot. Bonds2

About azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone

azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (PubChem CID 20904950) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
PubChem CID20904950
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Nameazepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCCCCC1
InChIInChI=1S/C21H26FN3O/c22-17-10-8-9-16(15-17)20-23-19(18-11-4-3-7-14-25(18)20)21(26)24-12-5-1-2-6-13-24/h8-10,15H,1-7,11-14H2
InChIKeyPWIKCPRVCWXQEI-UHFFFAOYSA-N
XLogP4.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (CID 20904950) is azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone is O=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?
The InChIKey is PWIKCPRVCWXQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c22-17-10-8-9-16(15-17)20-23-19(18-11-4-3-7-14-25(18)20)21(26)24-12-5-1-2-6-13-24/h8-10,15H,1-7,11-14H2.
What are the key properties of azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?
azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone is sourced from PubChem (CID 20904950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).