5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

C23H22F2N2O4 — CID 155106723

IUPAC5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)N[C@H]3CCCC3O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C23H22F2N2O4/c1-31-14-7-5-13(6-8-14)11-27-12-15(23(30)26-18-3-2-4-19(18)28)22(29)20-16(24)9-10-17(25)21(20)27/h5-10,12,18-19,28H,2-4,11H2,1H3,(H,26,30)/t18-,19?/m0/s1
InChIKeyPAHLOZMXGFJTHN-OYKVQYDMSA-N
MW428.44 g/mol
LogP2.98
Rot. Bonds5

About 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (PubChem CID 155106723) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
PubChem CID155106723
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)N[C@H]3CCCC3O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C23H22F2N2O4/c1-31-14-7-5-13(6-8-14)11-27-12-15(23(30)26-18-3-2-4-19(18)28)22(29)20-16(24)9-10-17(25)21(20)27/h5-10,12,18-19,28H,2-4,11H2,1H3,(H,26,30)/t18-,19?/m0/s1
InChIKeyPAHLOZMXGFJTHN-OYKVQYDMSA-N
XLogP2.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxo-N-piperidin-1-ylquinoline-3-carboxamide
CID 71734602
5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 155106719
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-7-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482851
2-fluoro-N-(2-hydroxycyclohexyl)-4-methoxybenzamide
CID 103816699
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71462946
7-chloro-N-[(3R)-3-hydroxyoxan-4-yl]-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 122498302
4,5-difluoro-N-(2-hydroxycyclohexyl)-1-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]indole-3-carboxamide
CID 123833679
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
2-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methoxybenzamide
CID 104956910

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (CID 155106723) is 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is COc1ccc(Cn2cc(C(=O)N[C@H]3CCCC3O)c(=O)c3c(F)ccc(F)c32)cc1.
What is the InChIKey of 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is PAHLOZMXGFJTHN-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-31-14-7-5-13(6-8-14)11-27-12-15(23(30)26-18-3-2-4-19(18)28)22(29)20-16(24)9-10-17(25)21(20)27/h5-10,12,18-19,28H,2-4,11H2,1H3,(H,26,30)/t18-,19?/m0/s1.
What are the key properties of 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155106723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).