8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one

C23H26ClFN2O2 — CID 46866440

IUPAC8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1CCCN1CCCOc1cc(Cl)c2c(c1)CCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN2O2/c1-16-4-2-11-26(16)12-3-13-29-20-14-17-5-10-22(28)27(23(17)21(24)15-20)19-8-6-18(25)7-9-19/h6-9,14-16H,2-5,10-13H2,1H3/t16-/m1/s1
InChIKeyFTSPEAYXJPPIRU-MRXNPFEDSA-N
MW416.92 g/mol
LogP5.34
Rot. Bonds6

About 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one

8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one (PubChem CID 46866440) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one
PubChem CID46866440
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1CCCN1CCCOc1cc(Cl)c2c(c1)CCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C23H26ClFN2O2/c1-16-4-2-11-26(16)12-3-13-29-20-14-17-5-10-22(28)27(23(17)21(24)15-20)19-8-6-18(25)7-9-19/h6-9,14-16H,2-5,10-13H2,1H3/t16-/m1/s1
InChIKeyFTSPEAYXJPPIRU-MRXNPFEDSA-N
XLogP5.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one?
The IUPAC name of 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one (CID 46866440) is 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one is C[C@@H]1CCCN1CCCOc1cc(Cl)c2c(c1)CCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one?
The InChIKey is FTSPEAYXJPPIRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-16-4-2-11-26(16)12-3-13-29-20-14-17-5-10-22(28)27(23(17)21(24)15-20)19-8-6-18(25)7-9-19/h6-9,14-16H,2-5,10-13H2,1H3/t16-/m1/s1.
What are the key properties of 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one?
8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one has a molecular weight of 416.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 46866440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).