5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one

C22H22F2N2O — CID 129259188

IUPAC5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(C)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C22H22F2N2O/c1-13-4-3-9-26(12-13)17-7-5-15(6-8-17)21-14(2)22(27)20-18(24)10-16(23)11-19(20)25-21/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)
InChIKeyRNMJDESKYCFJRV-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.02
Rot. Bonds2

About 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one

5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one (PubChem CID 129259188) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one
PubChem CID129259188
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(C)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C22H22F2N2O/c1-13-4-3-9-26(12-13)17-7-5-15(6-8-17)21-14(2)22(27)20-18(24)10-16(23)11-19(20)25-21/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)
InChIKeyRNMJDESKYCFJRV-UHFFFAOYSA-N
XLogP5.02
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one (CID 129259188) is 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(N3CCCC(C)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one?
The InChIKey is RNMJDESKYCFJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-13-4-3-9-26(12-13)17-7-5-15(6-8-17)21-14(2)22(27)20-18(24)10-16(23)11-19(20)25-21/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27).
What are the key properties of 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one?
5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one has a molecular weight of 368.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-methyl-2-[4-(3-methylpiperidin-1-yl)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 129259188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).