3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate

C32H31F3N2O4 — CID 57049690

About 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate

3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate (PubChem CID 57049690) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate.

Molecular Properties

• Compound Name: 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
• PubChem CID: 57049690
• Molecular Formula: C32H31F3N2O4
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
• SMILES: C=C(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5)OC(C)=O
• InChI: InChI=1S/C32H31F3N2O4/c1-19(40-20(2)38)18-37-16-15-31-24-12-13-25(30(31)41-27-6-4-5-22(29(27)31)17-26(24)37)36(3)28(39)14-9-21-7-10-23(11-8-21)32(33,34)35/h4-8,10-11,24-26,30H,1,12-13,15-18H2,2-3H3/t24-,25-,26+,30-,31-/m0/s1
• InChIKey: ZAZPZLDYZCFKGS-AWIKLDQISA-N
• XLogP: 4.70
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?

The IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate (CID 57049690) is 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate.

What is the SMILES notation for 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?

The canonical SMILES for 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate is C=C(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5)OC(C)=O.

What is the InChIKey of 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?

The InChIKey is ZAZPZLDYZCFKGS-AWIKLDQISA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-19(40-20(2)38)18-37-16-15-31-24-12-13-25(30(31)41-27-6-4-5-22(29(27)31)17-26(24)37)36(3)28(39)14-9-21-7-10-23(11-8-21)32(33,34)35/h4-8,10-11,24-26,30H,1,12-13,15-18H2,2-3H3/t24-,25-,26+,30-,31-/m0/s1.

What are the key properties of 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?

3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate has a molecular weight of 564.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate is sourced from PubChem (CID 57049690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).