(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene

C34H46FN3O — CID 176706266

IUPAC(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene
SMILESC=CC.CCCC(CC)Nc1ccccc1.CNC[C@H]1Cc2ccccc2N(C(=O)c2c(C)cccc2F)C1
InChIInChI=1S/C19H21FN2O.C12H19N.C3H6/c1-13-6-5-8-16(20)18(13)19(23)22-12-14(11-21-2)10-15-7-3-4-9-17(15)22;1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-3-2/h3-9,14,21H,10-12H2,1-2H3;5-7,9-11,13H,3-4,8H2,1-2H3;3H,1H2,2H3/t14-;;/m1../s1
InChIKeyOQKDFTYVIHORAN-FMOMHUKBSA-N
MW531.76 g/mol
LogP8.04
Rot. Bonds8

About (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene

(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene (PubChem CID 176706266) has the molecular formula C34H46FN3O and a molecular weight of 531.76 g/mol. Its IUPAC name is (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene.

Molecular Properties

Compound Name(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene
PubChem CID176706266
Molecular FormulaC34H46FN3O
Molecular Weight531.76 g/mol
Exact Mass531.36
IUPAC Name(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene
SMILESC=CC.CCCC(CC)Nc1ccccc1.CNC[C@H]1Cc2ccccc2N(C(=O)c2c(C)cccc2F)C1
InChIInChI=1S/C19H21FN2O.C12H19N.C3H6/c1-13-6-5-8-16(20)18(13)19(23)22-12-14(11-21-2)10-15-7-3-4-9-17(15)22;1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-3-2/h3-9,14,21H,10-12H2,1-2H3;5-7,9-11,13H,3-4,8H2,1-2H3;3H,1H2,2H3/t14-;;/m1../s1
InChIKeyOQKDFTYVIHORAN-FMOMHUKBSA-N
XLogP8.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 176706267
(2-fluoro-6-pyrazol-1-ylphenyl)-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167802031
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
(2-amino-3-fluorophenyl)-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 63499391
N-methyl-1-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-3-yl]methanamine
CID 163235914
3-[1-(1-methyl-6-oxopyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 138028697
3-[1-(5-methylpyrazine-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 138028704
[(3S)-4-(2,6-difluorobenzoyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-(2,6-difluorophenyl)methanone
CID 95785410
1-[1-(3-fluoro-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62513124
2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211405
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 163525595

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene?
The IUPAC name of (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene (CID 176706266) is (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene.
What is the SMILES notation for (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene?
The canonical SMILES for (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene is C=CC.CCCC(CC)Nc1ccccc1.CNC[C@H]1Cc2ccccc2N(C(=O)c2c(C)cccc2F)C1.
What is the InChIKey of (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene?
The InChIKey is OQKDFTYVIHORAN-FMOMHUKBSA-N. The full InChI is InChI=1S/C19H21FN2O.C12H19N.C3H6/c1-13-6-5-8-16(20)18(13)19(23)22-12-14(11-21-2)10-15-7-3-4-9-17(15)22;1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-3-2/h3-9,14,21H,10-12H2,1-2H3;5-7,9-11,13H,3-4,8H2,1-2H3;3H,1H2,2H3/t14-;;/m1../s1.
What are the key properties of (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene?
(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene has a molecular weight of 531.76 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;N-hexan-3-ylaniline;prop-1-ene is sourced from PubChem (CID 176706266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).