7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one

C25H29FN2O3S — CID 18560071

IUPAC7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-3-12-28-17-24(32(30,31)19-10-8-18(2)9-11-19)25(29)20-15-21(26)23(16-22(20)28)27-13-6-4-5-7-14-27/h8-11,15-17H,3-7,12-14H2,1-2H3
InChIKeyPMNRLSOMGSQDGA-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.07
Rot. Bonds5

About 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one

7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one (PubChem CID 18560071) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one.

Molecular Properties

Compound Name7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
PubChem CID18560071
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-3-12-28-17-24(32(30,31)19-10-8-18(2)9-11-19)25(29)20-15-21(26)23(16-22(20)28)27-13-6-4-5-7-14-27/h8-11,15-17H,3-7,12-14H2,1-2H3
InChIKeyPMNRLSOMGSQDGA-UHFFFAOYSA-N
XLogP5.07
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The IUPAC name of 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one (CID 18560071) is 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one.
What is the SMILES notation for 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The canonical SMILES for 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one is CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21.
What is the InChIKey of 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
The InChIKey is PMNRLSOMGSQDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-3-12-28-17-24(32(30,31)19-10-8-18(2)9-11-19)25(29)20-15-21(26)23(16-22(20)28)27-13-6-4-5-7-14-27/h8-11,15-17H,3-7,12-14H2,1-2H3.
What are the key properties of 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one?
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one has a molecular weight of 456.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one is sourced from PubChem (CID 18560071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).