1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol

C31H32FN3O — CID 134603903

IUPAC1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
SMILESC=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CNC)C3)c(F)cc2C1=C
InChIInChI=1S/C31H32FN3O/c1-21-27-15-29(32)31(34-14-13-24(19-34)17-33-3)16-30(27)35(20-28(21)22(2)36)18-23-9-11-26(12-10-23)25-7-5-4-6-8-25/h4-12,15-16,20,24,33,36H,1-2,13-14,17-19H2,3H3
InChIKeyQBFYPTKDPDBSAZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.53
Rot. Bonds7

About 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol

1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol (PubChem CID 134603903) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol.

Molecular Properties

Compound Name1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
PubChem CID134603903
Molecular FormulaC31H32FN3O
Molecular Weight481.62 g/mol
Exact Mass481.25
IUPAC Name1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
SMILESC=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CNC)C3)c(F)cc2C1=C
InChIInChI=1S/C31H32FN3O/c1-21-27-15-29(32)31(34-14-13-24(19-34)17-33-3)16-30(27)35(20-28(21)22(2)36)18-23-9-11-26(12-10-23)25-7-5-4-6-8-25/h4-12,15-16,20,24,33,36H,1-2,13-14,17-19H2,3H3
InChIKeyQBFYPTKDPDBSAZ-UHFFFAOYSA-N
XLogP6.53
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline
CID 142372752
1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
CID 134603899
[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
CID 134603907
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
1-[1-(3-fluoro-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62513124
1-[1-(2-benzylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62514049
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 146433459
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 89320562

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The IUPAC name of 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol (CID 134603903) is 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol.
What is the SMILES notation for 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The canonical SMILES for 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol is C=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CNC)C3)c(F)cc2C1=C.
What is the InChIKey of 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The InChIKey is QBFYPTKDPDBSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O/c1-21-27-15-29(32)31(34-14-13-24(19-34)17-33-3)16-30(27)35(20-28(21)22(2)36)18-23-9-11-26(12-10-23)25-7-5-4-6-8-25/h4-12,15-16,20,24,33,36H,1-2,13-14,17-19H2,3H3.
What are the key properties of 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol has a molecular weight of 481.62 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol is sourced from PubChem (CID 134603903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).