[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone

C25H27FN4O — CID 20904956

IUPAC[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27FN4O/c26-20-9-7-8-19(18-20)24-27-23(22-12-5-2-6-13-30(22)24)25(31)29-16-14-28(15-17-29)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2
InChIKeyNRCNHABQNLMLOZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.38
Rot. Bonds3

About [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone

[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 20904956) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID20904956
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27FN4O/c26-20-9-7-8-19(18-20)24-27-23(22-12-5-2-6-13-30(22)24)25(31)29-16-14-28(15-17-29)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2
InChIKeyNRCNHABQNLMLOZ-UHFFFAOYSA-N
XLogP4.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone (CID 20904956) is [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is NRCNHABQNLMLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c26-20-9-7-8-19(18-20)24-27-23(22-12-5-2-6-13-30(22)24)25(31)29-16-14-28(15-17-29)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2.
What are the key properties of [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone?
[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 418.52 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 20904956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).