(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

C28H35F3N2O2 — CID 56999797

IUPAC(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCC(NC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H35F3N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(23(34)32-22)24(35)33-27(3,28(29,30)31)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,32,34)(H,33,35)/t18-,20-,21+,22?,25-,26+,27?/m0/s1
InChIKeyAATNZOFKDJOQNK-WEGZIFGOSA-N
MW488.59 g/mol
LogP5.64
Rot. Bonds3

About (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 56999797) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID56999797
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCC(NC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H35F3N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(23(34)32-22)24(35)33-27(3,28(29,30)31)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,32,34)(H,33,35)/t18-,20-,21+,22?,25-,26+,27?/m0/s1
InChIKeyAATNZOFKDJOQNK-WEGZIFGOSA-N
XLogP5.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 56999797) is (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is CC(NC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is AATNZOFKDJOQNK-WEGZIFGOSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(23(34)32-22)24(35)33-27(3,28(29,30)31)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,32,34)(H,33,35)/t18-,20-,21+,22?,25-,26+,27?/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 56999797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).