1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine

C27H32FN3O — CID 42359710

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine
SMILESCOc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C27H32FN3O/c1-32-24-8-4-6-20(15-24)27-22(14-19-10-11-23(28)16-25(19)30-27)18-29-17-21-7-5-13-31-12-3-2-9-26(21)31/h4,6,8,10-11,14-16,21,26,29H,2-3,5,7,9,12-13,17-18H2,1H3/t21-,26+/m0/s1
InChIKeyGCMXMJWVWVJHDW-HFZDXXHNSA-N
MW433.57 g/mol
LogP5.40
Rot. Bonds6

About 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine (PubChem CID 42359710) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine
PubChem CID42359710
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine
SMILESCOc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C27H32FN3O/c1-32-24-8-4-6-20(15-24)27-22(14-19-10-11-23(28)16-25(19)30-27)18-29-17-21-7-5-13-31-12-3-2-9-26(21)31/h4,6,8,10-11,14-16,21,26,29H,2-3,5,7,9,12-13,17-18H2,1H3/t21-,26+/m0/s1
InChIKeyGCMXMJWVWVJHDW-HFZDXXHNSA-N
XLogP5.40
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine (CID 42359710) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine is COc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCCN3CCCC[C@H]23)c1.
What is the InChIKey of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine?
The InChIKey is GCMXMJWVWVJHDW-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-32-24-8-4-6-20(15-24)27-22(14-19-10-11-23(28)16-25(19)30-27)18-29-17-21-7-5-13-31-12-3-2-9-26(21)31/h4,6,8,10-11,14-16,21,26,29H,2-3,5,7,9,12-13,17-18H2,1H3/t21-,26+/m0/s1.
What are the key properties of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine has a molecular weight of 433.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 42359710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).