(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C25H37F3N2O2 — CID 67693344

About (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67693344) has the molecular formula C25H37F3N2O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67693344
• Molecular Formula: C25H37F3N2O2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.28
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• SMILES: C=C(C)C(NC(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(F)(F)F
• InChI: InChI=1S/C25H37F3N2O2/c1-14(2)21(25(26,27)28)29-22(32)18-8-7-16-15-6-9-19-24(4,13-11-20(31)30(19)5)17(15)10-12-23(16,18)3/h15-19,21H,1,6-13H2,2-5H3,(H,29,32)/t15-,16-,17+,18?,19?,21?,23-,24+/m0/s1
• InChIKey: FPKFOYQNMUVZBW-RVLGZHKTSA-N
• XLogP: 5.09
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67693344) is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is C=C(C)C(NC(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(F)(F)F.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is FPKFOYQNMUVZBW-RVLGZHKTSA-N. The full InChI is InChI=1S/C25H37F3N2O2/c1-14(2)21(25(26,27)28)29-22(32)18-8-7-16-15-6-9-19-24(4,13-11-20(31)30(19)5)17(15)10-12-23(16,18)3/h15-19,21H,1,6-13H2,2-5H3,(H,29,32)/t15-,16-,17+,18?,19?,21?,23-,24+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67693344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).