N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide

C32H31FN2O2 — CID 68580504

IUPACN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2Cc3cc(-c4ccc(F)cc4)ccc3N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C32H31FN2O2/c1-37-30-15-7-23(8-16-30)9-18-32(36)34-29-20-27-19-26(25-10-13-28(33)14-11-25)12-17-31(27)35(22-29)21-24-5-3-2-4-6-24/h2-8,10-17,19,29H,9,18,20-22H2,1H3,(H,34,36)
InChIKeyJTIIPAHQCRCIIQ-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.18
Rot. Bonds8

About N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide

N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 68580504) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID68580504
Molecular FormulaC32H31FN2O2
Molecular Weight494.61 g/mol
Exact Mass494.24
IUPAC NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2Cc3cc(-c4ccc(F)cc4)ccc3N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C32H31FN2O2/c1-37-30-15-7-23(8-16-30)9-18-32(36)34-29-20-27-19-26(25-10-13-28(33)14-11-25)12-17-31(27)35(22-29)21-24-5-3-2-4-6-24/h2-8,10-17,19,29H,9,18,20-22H2,1H3,(H,34,36)
InChIKeyJTIIPAHQCRCIIQ-UHFFFAOYSA-N
XLogP6.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide (CID 68580504) is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2Cc3cc(-c4ccc(F)cc4)ccc3N(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is JTIIPAHQCRCIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-37-30-15-7-23(8-16-30)9-18-32(36)34-29-20-27-19-26(25-10-13-28(33)14-11-25)12-17-31(27)35(22-29)21-24-5-3-2-4-6-24/h2-8,10-17,19,29H,9,18,20-22H2,1H3,(H,34,36).
What are the key properties of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide?
N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 494.61 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 68580504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).