(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide

C35H36F2N2O4 — CID 162159017

IUPAC(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(F)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(F)c1.O=C=O
InChIInChI=1S/C34H36F2N2O2.CO2/c1-22-28-18-32-34(29-10-2-3-11-30(29)38(33(34)39)19-23-6-4-8-26(35)16-23)14-15-37(32)20-25(28)12-13-31(22)40-21-24-7-5-9-27(36)17-24;2-1-3/h2-11,16-17,22,25,28,31-32H,12-15,18-21H2,1H3;/t22-,25+,28-,31+,32+,34+;/m1./s1
InChIKeyZMFIOOQNFADRNV-UVUCXSCXSA-N
MW586.68 g/mol
LogP5.89
Rot. Bonds5

About (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide

(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide (PubChem CID 162159017) has the molecular formula C35H36F2N2O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide.

Molecular Properties

Compound Name(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide
PubChem CID162159017
Molecular FormulaC35H36F2N2O4
Molecular Weight586.68 g/mol
Exact Mass586.26
IUPAC Name(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(F)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(F)c1.O=C=O
InChIInChI=1S/C34H36F2N2O2.CO2/c1-22-28-18-32-34(29-10-2-3-11-30(29)38(33(34)39)19-23-6-4-8-26(35)16-23)14-15-37(32)20-25(28)12-13-31(22)40-21-24-7-5-9-27(36)17-24;2-1-3/h2-11,16-17,22,25,28,31-32H,12-15,18-21H2,1H3;/t22-,25+,28-,31+,32+,34+;/m1./s1
InChIKeyZMFIOOQNFADRNV-UVUCXSCXSA-N
XLogP5.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide?
The IUPAC name of (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide (CID 162159017) is (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide.
What is the SMILES notation for (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide?
The canonical SMILES for (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide is C[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(F)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(F)c1.O=C=O.
What is the InChIKey of (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide?
The InChIKey is ZMFIOOQNFADRNV-UVUCXSCXSA-N. The full InChI is InChI=1S/C34H36F2N2O2.CO2/c1-22-28-18-32-34(29-10-2-3-11-30(29)38(33(34)39)19-23-6-4-8-26(35)16-23)14-15-37(32)20-25(28)12-13-31(22)40-21-24-7-5-9-27(36)17-24;2-1-3/h2-11,16-17,22,25,28,31-32H,12-15,18-21H2,1H3;/t22-,25+,28-,31+,32+,34+;/m1./s1.
What are the key properties of (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide?
(1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide has a molecular weight of 586.68 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR,8S,9R,9aS,10aS)-8-[(3-fluorophenyl)methoxy]-1'-[(3-fluorophenyl)methyl]-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one;carbon dioxide is sourced from PubChem (CID 162159017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).