3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline

C32H41F2N3O — CID 166656643

IUPAC3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline
SMILESC=C(Nc1ccc(C)c(-c2ccc3c(c2)N(CCOC)C[C@](F)(CN)C3)c1)C(/C=C\C)=C/C(=C)C(C)(C)F
InChIInChI=1S/C32H41F2N3O/c1-8-9-25(16-23(3)31(5,6)33)24(4)36-28-13-10-22(2)29(18-28)26-11-12-27-19-32(34,20-35)21-37(14-15-38-7)30(27)17-26/h8-13,16-18,36H,3-4,14-15,19-21,35H2,1-2,5-7H3/b9-8-,25-16+/t32-/m1/s1
InChIKeyIWVZXJWPURHJMD-HXAVJZQBSA-N
MW521.70 g/mol
LogP7.07
Rot. Bonds11

About 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline

3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline (PubChem CID 166656643) has the molecular formula C32H41F2N3O and a molecular weight of 521.70 g/mol. Its IUPAC name is 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline
PubChem CID166656643
Molecular FormulaC32H41F2N3O
Molecular Weight521.70 g/mol
Exact Mass521.32
IUPAC Name3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline
SMILESC=C(Nc1ccc(C)c(-c2ccc3c(c2)N(CCOC)C[C@](F)(CN)C3)c1)C(/C=C\C)=C/C(=C)C(C)(C)F
InChIInChI=1S/C32H41F2N3O/c1-8-9-25(16-23(3)31(5,6)33)24(4)36-28-13-10-22(2)29(18-28)26-11-12-27-19-32(34,20-35)21-37(14-15-38-7)30(27)17-26/h8-13,16-18,36H,3-4,14-15,19-21,35H2,1-2,5-7H3/b9-8-,25-16+/t32-/m1/s1
InChIKeyIWVZXJWPURHJMD-HXAVJZQBSA-N
XLogP7.07
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline?
The IUPAC name of 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline (CID 166656643) is 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline.
What is the SMILES notation for 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline?
The canonical SMILES for 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline is C=C(Nc1ccc(C)c(-c2ccc3c(c2)N(CCOC)C[C@](F)(CN)C3)c1)C(/C=C\C)=C/C(=C)C(C)(C)F.
What is the InChIKey of 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline?
The InChIKey is IWVZXJWPURHJMD-HXAVJZQBSA-N. The full InChI is InChI=1S/C32H41F2N3O/c1-8-9-25(16-23(3)31(5,6)33)24(4)36-28-13-10-22(2)29(18-28)26-11-12-27-19-32(34,20-35)21-37(14-15-38-7)30(27)17-26/h8-13,16-18,36H,3-4,14-15,19-21,35H2,1-2,5-7H3/b9-8-,25-16+/t32-/m1/s1.
What are the key properties of 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline?
3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline has a molecular weight of 521.70 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(aminomethyl)-3-fluoro-1-(2-methoxyethyl)-2,4-dihydroquinolin-7-yl]-N-[(3E)-6-fluoro-6-methyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-methylaniline is sourced from PubChem (CID 166656643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).