5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid

C36H35FN2O6 — CID 175337033

IUPAC5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid
SMILESCOc1ccc(-c2cc3cc(C(=O)O)c(C)c(C(C)c4cc(O)c5c6c4C[C@@H]4[C@@H]7C=C[C@H](O)[C@H](O5)[C@]67CCN4C)n3c2)c(F)c1
InChIInChI=1S/C36H35FN2O6/c1-17(32-18(2)24(35(42)43)12-20-11-19(16-39(20)32)22-6-5-21(44-4)13-27(22)37)23-15-30(41)33-31-25(23)14-28-26-7-8-29(40)34(45-33)36(26,31)9-10-38(28)3/h5-8,11-13,15-17,26,28-29,34,40-41H,9-10,14H2,1-4H3,(H,42,43)/t17?,26-,28+,29-,34-,36-/m0/s1
InChIKeyOBXKZJAXXAWRDZ-NTTZPDFASA-N
MW610.68 g/mol
LogP5.42
Rot. Bonds5

About 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid

5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid (PubChem CID 175337033) has the molecular formula C36H35FN2O6 and a molecular weight of 610.68 g/mol. Its IUPAC name is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid
PubChem CID175337033
Molecular FormulaC36H35FN2O6
Molecular Weight610.68 g/mol
Exact Mass610.25
IUPAC Name5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid
SMILESCOc1ccc(-c2cc3cc(C(=O)O)c(C)c(C(C)c4cc(O)c5c6c4C[C@@H]4[C@@H]7C=C[C@H](O)[C@H](O5)[C@]67CCN4C)n3c2)c(F)c1
InChIInChI=1S/C36H35FN2O6/c1-17(32-18(2)24(35(42)43)12-20-11-19(16-39(20)32)22-6-5-21(44-4)13-27(22)37)23-15-30(41)33-31-25(23)14-28-26-7-8-29(40)34(45-33)36(26,31)9-10-38(28)3/h5-8,11-13,15-17,26,28-29,34,40-41H,9-10,14H2,1-4H3,(H,42,43)/t17?,26-,28+,29-,34-,36-/m0/s1
InChIKeyOBXKZJAXXAWRDZ-NTTZPDFASA-N
XLogP5.42
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid?
The IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid (CID 175337033) is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid.
What is the SMILES notation for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid?
The canonical SMILES for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid is COc1ccc(-c2cc3cc(C(=O)O)c(C)c(C(C)c4cc(O)c5c6c4C[C@@H]4[C@@H]7C=C[C@H](O)[C@H](O5)[C@]67CCN4C)n3c2)c(F)c1.
What is the InChIKey of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid?
The InChIKey is OBXKZJAXXAWRDZ-NTTZPDFASA-N. The full InChI is InChI=1S/C36H35FN2O6/c1-17(32-18(2)24(35(42)43)12-20-11-19(16-39(20)32)22-6-5-21(44-4)13-27(22)37)23-15-30(41)33-31-25(23)14-28-26-7-8-29(40)34(45-33)36(26,31)9-10-38(28)3/h5-8,11-13,15-17,26,28-29,34,40-41H,9-10,14H2,1-4H3,(H,42,43)/t17?,26-,28+,29-,34-,36-/m0/s1.
What are the key properties of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid?
5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid has a molecular weight of 610.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxylic acid is sourced from PubChem (CID 175337033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).