7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine

C36H42ClF2N3O2 — CID 21465162

IUPAC7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine
SMILESFc1ccc(CC2CCNCC2)cc1.O=C1CCc2cc(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C24H26ClFN2O2.C12H16FN/c25-21-15-22-18(3-6-24(30)27-22)14-20(21)23(29)9-12-28-10-7-17(8-11-28)13-16-1-4-19(26)5-2-16;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-2,4-5,14-15,17H,3,6-13H2,(H,27,30);1-4,11,14H,5-9H2
InChIKeyIXWBARVNWPARFO-UHFFFAOYSA-N
MW622.20 g/mol
LogP7.26
Rot. Bonds8

About 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine

7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine (PubChem CID 21465162) has the molecular formula C36H42ClF2N3O2 and a molecular weight of 622.20 g/mol. Its IUPAC name is 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine
PubChem CID21465162
Molecular FormulaC36H42ClF2N3O2
Molecular Weight622.20 g/mol
Exact Mass621.29
IUPAC Name7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine
SMILESFc1ccc(CC2CCNCC2)cc1.O=C1CCc2cc(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C24H26ClFN2O2.C12H16FN/c25-21-15-22-18(3-6-24(30)27-22)14-20(21)23(29)9-12-28-10-7-17(8-11-28)13-16-1-4-19(26)5-2-16;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-2,4-5,14-15,17H,3,6-13H2,(H,27,30);1-4,11,14H,5-9H2
InChIKeyIXWBARVNWPARFO-UHFFFAOYSA-N
XLogP7.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine?
The IUPAC name of 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine (CID 21465162) is 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine?
The canonical SMILES for 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine is Fc1ccc(CC2CCNCC2)cc1.O=C1CCc2cc(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc2N1.
What is the InChIKey of 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine?
The InChIKey is IXWBARVNWPARFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2.C12H16FN/c25-21-15-22-18(3-6-24(30)27-22)14-20(21)23(29)9-12-28-10-7-17(8-11-28)13-16-1-4-19(26)5-2-16;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-2,4-5,14-15,17H,3,6-13H2,(H,27,30);1-4,11,14H,5-9H2.
What are the key properties of 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine?
7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine has a molecular weight of 622.20 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propanoyl]-3,4-dihydro-1H-quinolin-2-one;4-[(4-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 21465162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).