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

C29H35F3N2O3 — CID 67688838

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67688838) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67688838
• Molecular Formula: C29H35F3N2O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC(Cc3ccccc3)C(=O)C(F)(F)F)CC[C@@H]12
• InChI: InChI=1S/C29H35F3N2O3/c1-27-14-12-20-18(8-11-23-28(20,2)15-13-24(35)34-23)19(27)9-10-21(27)26(37)33-22(25(36)29(30,31)32)16-17-6-4-3-5-7-17/h3-7,13,15,18-23H,8-12,14,16H2,1-2H3,(H,33,37)(H,34,35)/t18-,19-,20+,21?,22?,23?,27-,28+/m0/s1
• InChIKey: GPVAHZHRDZVTAB-WGIWXXBGSA-N
• XLogP: 4.76
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67688838) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC(Cc3ccccc3)C(=O)C(F)(F)F)CC[C@@H]12.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is GPVAHZHRDZVTAB-WGIWXXBGSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-27-14-12-20-18(8-11-23-28(20,2)15-13-24(35)34-23)19(27)9-10-21(27)26(37)33-22(25(36)29(30,31)32)16-17-6-4-3-5-7-17/h3-7,13,15,18-23H,8-12,14,16H2,1-2H3,(H,33,37)(H,34,35)/t18-,19-,20+,21?,22?,23?,27-,28+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67688838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).