(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide

C31H29FN2O2 — CID 59297052

IUPAC(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide
SMILESO=C(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C31H29FN2O2/c32-27-14-11-24(12-15-27)25-13-16-29-26(18-25)19-28(21-34(29)20-23-9-5-2-6-10-23)33-31(36)30(35)17-22-7-3-1-4-8-22/h1-16,18,28,30,35H,17,19-21H2,(H,33,36)/t28?,30-/m0/s1
InChIKeyZEDZEEKBZOCZOY-TXDWVUBVSA-N
MW480.58 g/mol
LogP5.14
Rot. Bonds7

About (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide

(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide (PubChem CID 59297052) has the molecular formula C31H29FN2O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide
PubChem CID59297052
Molecular FormulaC31H29FN2O2
Molecular Weight480.58 g/mol
Exact Mass480.22
IUPAC Name(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide
SMILESO=C(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C31H29FN2O2/c32-27-14-11-24(12-15-27)25-13-16-29-26(18-25)19-28(21-34(29)20-23-9-5-2-6-10-23)33-31(36)30(35)17-22-7-3-1-4-8-22/h1-16,18,28,30,35H,17,19-21H2,(H,33,36)/t28?,30-/m0/s1
InChIKeyZEDZEEKBZOCZOY-TXDWVUBVSA-N
XLogP5.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 162368342
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 71717625
1-[(3aS,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54665235
1-[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666035
1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666036
1-[(3aS,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666328
1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666330
1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54665234
1-[(3aR,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54665236
1-[(3aR,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666033
1-[(3aS,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666034
1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666329

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide?
The IUPAC name of (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide (CID 59297052) is (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide is O=C(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide?
The InChIKey is ZEDZEEKBZOCZOY-TXDWVUBVSA-N. The full InChI is InChI=1S/C31H29FN2O2/c32-27-14-11-24(12-15-27)25-13-16-29-26(18-25)19-28(21-34(29)20-23-9-5-2-6-10-23)33-31(36)30(35)17-22-7-3-1-4-8-22/h1-16,18,28,30,35H,17,19-21H2,(H,33,36)/t28?,30-/m0/s1.
What are the key properties of (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide?
(2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide has a molecular weight of 480.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 59297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).