1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

C31H31F3N2O3 — CID 158122579

About 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 158122579) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

• Compound Name: 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
• PubChem CID: 158122579
• Molecular Formula: C31H31F3N2O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
• SMILES: COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H31F3N2O3/c1-19(36-39-18-20-8-6-11-23(14-20)31(32,33)34)21-9-7-10-22(15-21)30-26-17-29(38-3)28(37-2)16-25(26)24-12-4-5-13-27(24)35-30/h6-11,14-17,24,27H,4-5,12-13,18H2,1-3H3/t24-,27-/m1/s1
• InChIKey: FRTXWMGXOGCFSG-SHQCIBLASA-N
• XLogP: 7.54
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 158122579) is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.

What is the SMILES notation for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The canonical SMILES for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

The InChIKey is FRTXWMGXOGCFSG-SHQCIBLASA-N. The full InChI is InChI=1S/C31H31F3N2O3/c1-19(36-39-18-20-8-6-11-23(14-20)31(32,33)34)21-9-7-10-22(15-21)30-26-17-29(38-3)28(37-2)16-25(26)24-12-4-5-13-27(24)35-30/h6-11,14-17,24,27H,4-5,12-13,18H2,1-3H3/t24-,27-/m1/s1.

What are the key properties of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 536.59 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 158122579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).