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

C22H22F2N2O2 — CID 129246953

IUPAC5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(C)(O)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C22H22F2N2O2/c1-13-20(25-18-11-15(23)10-17(24)19(18)21(13)27)14-4-6-16(7-5-14)26-9-3-8-22(2,28)12-26/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,25,27)
InChIKeyZPGYMHWNUVSTTQ-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.13
Rot. Bonds2

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

5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 129246953) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID129246953
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CCCC(C)(O)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C22H22F2N2O2/c1-13-20(25-18-11-15(23)10-17(24)19(18)21(13)27)14-4-6-16(7-5-14)26-9-3-8-22(2,28)12-26/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,25,27)
InChIKeyZPGYMHWNUVSTTQ-UHFFFAOYSA-N
XLogP4.13
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one (CID 129246953) is 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(N3CCCC(C)(O)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is ZPGYMHWNUVSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-13-20(25-18-11-15(23)10-17(24)19(18)21(13)27)14-4-6-16(7-5-14)26-9-3-8-22(2,28)12-26/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,25,27).
What are the key properties of 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one?
5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 384.43 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 129246953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).