1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone

C24H23F3N2O — CID 67548418

IUPAC1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone
SMILESCc1nc2c(N3CCCCCC3)cccc2c(-c2ccccc2)c1C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O/c1-16-20(23(30)24(25,26)27)21(17-10-5-4-6-11-17)18-12-9-13-19(22(18)28-16)29-14-7-2-3-8-15-29/h4-6,9-13H,2-3,7-8,14-15H2,1H3
InChIKeyUZUCIQCQZGWDDD-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.34
Rot. Bonds3

About 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone

1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 67548418) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone
PubChem CID67548418
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone
SMILESCc1nc2c(N3CCCCCC3)cccc2c(-c2ccccc2)c1C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O/c1-16-20(23(30)24(25,26)27)21(17-10-5-4-6-11-17)18-12-9-13-19(22(18)28-16)29-14-7-2-3-8-15-29/h4-6,9-13H,2-3,7-8,14-15H2,1H3
InChIKeyUZUCIQCQZGWDDD-UHFFFAOYSA-N
XLogP6.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone (CID 67548418) is 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone is Cc1nc2c(N3CCCCCC3)cccc2c(-c2ccccc2)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UZUCIQCQZGWDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O/c1-16-20(23(30)24(25,26)27)21(17-10-5-4-6-11-17)18-12-9-13-19(22(18)28-16)29-14-7-2-3-8-15-29/h4-6,9-13H,2-3,7-8,14-15H2,1H3.
What are the key properties of 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone?
1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 412.46 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 67548418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).