5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C22H22ClF2NO5 — CID 130385518

IUPAC5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCC(O)(c4ccc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C22H22ClF2NO5/c23-12-1-3-14(16(25)9-12)21(29)7-8-22(30,18(27)10-21)11-31-17-5-4-15(24)20-13(17)2-6-19(28)26-20/h1,3-5,9,18,27,29-30H,2,6-8,10-11H2,(H,26,28)/t18-,21?,22-/m1/s1
InChIKeyILHQSBVTSSNISF-MCGPBEARSA-N
MW453.87 g/mol
LogP3.05
Rot. Bonds4

About 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 130385518) has the molecular formula C22H22ClF2NO5 and a molecular weight of 453.87 g/mol. Its IUPAC name is 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID130385518
Molecular FormulaC22H22ClF2NO5
Molecular Weight453.87 g/mol
Exact Mass453.12
IUPAC Name5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCC(O)(c4ccc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C22H22ClF2NO5/c23-12-1-3-14(16(25)9-12)21(29)7-8-22(30,18(27)10-21)11-31-17-5-4-15(24)20-13(17)2-6-19(28)26-20/h1,3-5,9,18,27,29-30H,2,6-8,10-11H2,(H,26,28)/t18-,21?,22-/m1/s1
InChIKeyILHQSBVTSSNISF-MCGPBEARSA-N
XLogP3.05
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 130385518) is 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCC(O)(c4ccc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1.
What is the InChIKey of 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ILHQSBVTSSNISF-MCGPBEARSA-N. The full InChI is InChI=1S/C22H22ClF2NO5/c23-12-1-3-14(16(25)9-12)21(29)7-8-22(30,18(27)10-21)11-31-17-5-4-15(24)20-13(17)2-6-19(28)26-20/h1,3-5,9,18,27,29-30H,2,6-8,10-11H2,(H,26,28)/t18-,21?,22-/m1/s1.
What are the key properties of 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 453.87 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-4-(4-chloro-2-fluorophenyl)-1,2,4-trihydroxycyclohexyl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 130385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).