(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C33H34FNO3 — CID 16722203

IUPAC(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H34FNO3/c1-32-19-28(22-6-10-25(11-7-22)35(2)3)30-27-13-12-26(36)18-23(27)20-38-31(30)29(32)15-17-33(32,37)16-14-21-4-8-24(34)9-5-21/h4-11,18,28-29,31,37H,12-13,15,17,19-20H2,1-3H3/t28-,29+,31+,32+,33+/m1/s1
InChIKeyQMITVKPWYUNGDV-ZDRBTZMISA-N
MW511.64 g/mol
LogP5.56
Rot. Bonds2

About (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 16722203) has the molecular formula C33H34FNO3 and a molecular weight of 511.64 g/mol. Its IUPAC name is (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID16722203
Molecular FormulaC33H34FNO3
Molecular Weight511.64 g/mol
Exact Mass511.25
IUPAC Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H34FNO3/c1-32-19-28(22-6-10-25(11-7-22)35(2)3)30-27-13-12-26(36)18-23(27)20-38-31(30)29(32)15-17-33(32,37)16-14-21-4-8-24(34)9-5-21/h4-11,18,28-29,31,37H,12-13,15,17,19-20H2,1-3H3/t28-,29+,31+,32+,33+/m1/s1
InChIKeyQMITVKPWYUNGDV-ZDRBTZMISA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 16722203) is (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.
What is the SMILES notation for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is QMITVKPWYUNGDV-ZDRBTZMISA-N. The full InChI is InChI=1S/C33H34FNO3/c1-32-19-28(22-6-10-25(11-7-22)35(2)3)30-27-13-12-26(36)18-23(27)20-38-31(30)29(32)15-17-33(32,37)16-14-21-4-8-24(34)9-5-21/h4-11,18,28-29,31,37H,12-13,15,17,19-20H2,1-3H3/t28-,29+,31+,32+,33+/m1/s1.
What are the key properties of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 511.64 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 16722203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).