7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one

C28H29FN2O3S — CID 20905252

IUPAC7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one
SMILESCCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1cccc(C)c1
InChIInChI=1S/C28H29FN2O3S/c1-5-30(6-2)26-16-25-23(15-24(26)29)28(32)27(35(33,34)22-12-8-10-20(4)14-22)18-31(25)17-21-11-7-9-19(3)13-21/h7-16,18H,5-6,17H2,1-4H3
InChIKeyVNADEMJRDKKANQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.48
Rot. Bonds7

About 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one

7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one (PubChem CID 20905252) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one
PubChem CID20905252
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one
SMILESCCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1cccc(C)c1
InChIInChI=1S/C28H29FN2O3S/c1-5-30(6-2)26-16-25-23(15-24(26)29)28(32)27(35(33,34)22-12-8-10-20(4)14-22)18-31(25)17-21-11-7-9-19(3)13-21/h7-16,18H,5-6,17H2,1-4H3
InChIKeyVNADEMJRDKKANQ-UHFFFAOYSA-N
XLogP5.48
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one (CID 20905252) is 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one is CCN(CC)c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1cccc(C)c1)cn2Cc1cccc(C)c1.
What is the InChIKey of 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is VNADEMJRDKKANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-5-30(6-2)26-16-25-23(15-24(26)29)28(32)27(35(33,34)22-12-8-10-20(4)14-22)18-31(25)17-21-11-7-9-19(3)13-21/h7-16,18H,5-6,17H2,1-4H3.
What are the key properties of 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one?
7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 492.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-6-fluoro-1-[(3-methylphenyl)methyl]-3-(3-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 20905252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).