(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C33H34FNO3 — CID 90946757

IUPAC(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-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#Cc3ccccc3F)[C@@H]3OC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H34FNO3/c1-32-19-27(21-8-10-24(11-9-21)35(2)3)30-26-13-12-25(36)18-23(26)20-38-31(30)28(32)15-17-33(32,37)16-14-22-6-4-5-7-29(22)34/h4-11,20,27-28,31,37H,12-13,15,17-19H2,1-3H3/t27-,28+,31+,32+,33+/m1/s1
InChIKeyYECJTPOAVAOLNB-TUNFDJIRSA-N
MW511.64 g/mol
LogP5.91
Rot. Bonds2

About (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 90946757) 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-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID90946757
Molecular FormulaC33H34FNO3
Molecular Weight511.64 g/mol
Exact Mass511.25
IUPAC Name(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-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#Cc3ccccc3F)[C@@H]3OC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H34FNO3/c1-32-19-27(21-8-10-24(11-9-21)35(2)3)30-26-13-12-25(36)18-23(26)20-38-31(30)28(32)15-17-33(32,37)16-14-22-6-4-5-7-29(22)34/h4-11,20,27-28,31,37H,12-13,15,17-19H2,1-3H3/t27-,28+,31+,32+,33+/m1/s1
InChIKeyYECJTPOAVAOLNB-TUNFDJIRSA-N
XLogP5.91
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 ≤ 55.91
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'}

Analyze (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one with MolForge

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Related Compounds

(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91038789
(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91373244
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(2-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160714104
(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91073135
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(4-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160938048
(8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67726307
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304725
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91484403
(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304854

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 90946757) is (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-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-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-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#Cc3ccccc3F)[C@@H]3OC=C4CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is YECJTPOAVAOLNB-TUNFDJIRSA-N. The full InChI is InChI=1S/C33H34FNO3/c1-32-19-27(21-8-10-24(11-9-21)35(2)3)30-26-13-12-25(36)18-23(26)20-38-31(30)28(32)15-17-33(32,37)16-14-22-6-4-5-7-29(22)34/h4-11,20,27-28,31,37H,12-13,15,17-19H2,1-3H3/t27-,28+,31+,32+,33+/m1/s1.
What are the key properties of (1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 511.64 g/mol, XLogP of 5.91, 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-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 90946757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).