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

C20H17F3N2O — CID 129259192

IUPAC5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CC[C@H](F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C20H17F3N2O/c1-11-19(24-17-9-14(22)8-16(23)18(17)20(11)26)12-2-4-15(5-3-12)25-7-6-13(21)10-25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyCZWVABFIIPQPJW-ZDUSSCGKSA-N
MW358.36 g/mol
LogP4.33
Rot. Bonds2

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

5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 129259192) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID129259192
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(N3CC[C@H](F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIInChI=1S/C20H17F3N2O/c1-11-19(24-17-9-14(22)8-16(23)18(17)20(11)26)12-2-4-15(5-3-12)25-7-6-13(21)10-25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyCZWVABFIIPQPJW-ZDUSSCGKSA-N
XLogP4.33
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one with MolForge

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Related Compounds

2-Heptyl-4-hydroxyquinoline
CID 164974
2-Phenyl-4-oxohydroquinoline
CID 161091
Aurachin D
CID 6124753
2-Undecyl-4(1H)-quinolone
CID 10063343
2-(2-Nonenyl)-3-methylquinolin-4(1H)-one
CID 10401590
6-Methyl-2-(trifluoromethyl)-4-quinolinol
CID 2775088
2-N-Nonyl-4-Quinolone
CID 9856730
2-Heptyl-3-methyl-1H-quinolin-4-one
CID 599666
1-Methyl-2-phenyl-4(1H)-quinolinone
CID 776143
6-Fluoro-2-methylquinolin-4-ol
CID 85184
6-Fluoroquinolin-4-ol
CID 2774498
8-Fluoro-2-methylquinolin-4-ol
CID 15395998

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one (CID 129259192) is 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(N3CC[C@H](F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O.
What is the InChIKey of 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is CZWVABFIIPQPJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-11-19(24-17-9-14(22)8-16(23)18(17)20(11)26)12-2-4-15(5-3-12)25-7-6-13(21)10-25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one?
5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 358.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 129259192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).