propan-2-yl 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-carboxylate

C39H41FN2O6 — CID 175337095

IUPACpropan-2-yl 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-carboxylate
SMILESCOc1ccc(-c2cc3cc(C(=O)OC(C)C)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/C39H41FN2O6/c1-19(2)47-38(45)27-14-23-13-22(25-8-7-24(46-6)15-30(25)40)18-42(23)35(21(27)4)20(3)26-17-33(44)36-34-28(26)16-31-29-9-10-32(43)37(48-36)39(29,34)11-12-41(31)5/h7-10,13-15,17-20,29,31-32,37,43-44H,11-12,16H2,1-6H3/t20?,29-,31+,32-,37-,39-/m0/s1
InChIKeyAIISYSFBFAYGIY-GGBRDINGSA-N
MW652.76 g/mol
LogP6.29
Rot. Bonds6

About propan-2-yl 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-carboxylate

propan-2-yl 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-carboxylate (PubChem CID 175337095) has the molecular formula C39H41FN2O6 and a molecular weight of 652.76 g/mol. Its IUPAC name is propan-2-yl 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-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 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-carboxylate
PubChem CID175337095
Molecular FormulaC39H41FN2O6
Molecular Weight652.76 g/mol
Exact Mass652.29
IUPAC Namepropan-2-yl 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-carboxylate
SMILESCOc1ccc(-c2cc3cc(C(=O)OC(C)C)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/C39H41FN2O6/c1-19(2)47-38(45)27-14-23-13-22(25-8-7-24(46-6)15-30(25)40)18-42(23)35(21(27)4)20(3)26-17-33(44)36-34-28(26)16-31-29-9-10-32(43)37(48-36)39(29,34)11-12-41(31)5/h7-10,13-15,17-20,29,31-32,37,43-44H,11-12,16H2,1-6H3/t20?,29-,31+,32-,37-,39-/m0/s1
InChIKeyAIISYSFBFAYGIY-GGBRDINGSA-N
XLogP6.29
TPSA92.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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-carboxylate?
The IUPAC name of propan-2-yl 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-carboxylate (CID 175337095) is propan-2-yl 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-carboxylate.
What is the SMILES notation for propan-2-yl 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-carboxylate?
The canonical SMILES for propan-2-yl 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-carboxylate is COc1ccc(-c2cc3cc(C(=O)OC(C)C)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 propan-2-yl 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-carboxylate?
The InChIKey is AIISYSFBFAYGIY-GGBRDINGSA-N. The full InChI is InChI=1S/C39H41FN2O6/c1-19(2)47-38(45)27-14-23-13-22(25-8-7-24(46-6)15-30(25)40)18-42(23)35(21(27)4)20(3)26-17-33(44)36-34-28(26)16-31-29-9-10-32(43)37(48-36)39(29,34)11-12-41(31)5/h7-10,13-15,17-20,29,31-32,37,43-44H,11-12,16H2,1-6H3/t20?,29-,31+,32-,37-,39-/m0/s1.
What are the key properties of propan-2-yl 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-carboxylate?
propan-2-yl 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-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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-carboxylate is sourced from PubChem (CID 175337095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).