methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C19H18F3NO5 — CID 77398610

IUPACmethyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCOC(=O)N1CCC23c4c5ccc(OC(F)(F)F)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C19H18F3NO5/c1-26-17(25)23-7-6-18-10-3-4-12(24)16(18)27-15-13(28-19(20,21)22)5-2-9(14(15)18)8-11(10)23/h2-5,10-12,16,24H,6-8H2,1H3
InChIKeyFHNOPTNVTYGMGW-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.53
Rot. Bonds1

About methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 77398610) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
PubChem CID77398610
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Namemethyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCOC(=O)N1CCC23c4c5ccc(OC(F)(F)F)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C19H18F3NO5/c1-26-17(25)23-7-6-18-10-3-4-12(24)16(18)27-15-13(28-19(20,21)22)5-2-9(14(15)18)8-11(10)23/h2-5,10-12,16,24H,6-8H2,1H3
InChIKeyFHNOPTNVTYGMGW-UHFFFAOYSA-N
XLogP2.53
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 77398610) is methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is COC(=O)N1CCC23c4c5ccc(OC(F)(F)F)c4OC2C(O)C=CC3C1C5.
What is the InChIKey of methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The InChIKey is FHNOPTNVTYGMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-26-17(25)23-7-6-18-10-3-4-12(24)16(18)27-15-13(28-19(20,21)22)5-2-9(14(15)18)8-11(10)23/h2-5,10-12,16,24H,6-8H2,1H3.
What are the key properties of methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 397.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-9-(trifluoromethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 77398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).