(3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide

C27H44F2N2O2 — CID 57143019

About (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57143019) has the molecular formula C27H44F2N2O2 and a molecular weight of 466.66 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 57143019
• Molecular Formula: C27H44F2N2O2
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.34
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
• SMILES: CC(C)CC(C(C)C(F)F)C1CC[C@H]2[C@@H]3CCC4NC(=O)C(C(N)=O)C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H44F2N2O2/c1-14(2)12-17(15(3)23(28)29)20-8-7-19-16-6-9-22-27(5,21(16)10-11-26(19,20)4)13-18(24(30)32)25(33)31-22/h14-23H,6-13H2,1-5H3,(H2,30,32)(H,31,33)/t15?,16-,17?,18?,19-,20?,21+,22?,26-,27+/m0/s1
• InChIKey: OHTVEFXSOQNUMN-JPABZEOOSA-N
• XLogP: 5.40
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57143019) is (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is CC(C)CC(C(C)C(F)F)C1CC[C@H]2[C@@H]3CCC4NC(=O)C(C(N)=O)C[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?

The InChIKey is OHTVEFXSOQNUMN-JPABZEOOSA-N. The full InChI is InChI=1S/C27H44F2N2O2/c1-14(2)12-17(15(3)23(28)29)20-8-7-19-16-6-9-22-27(5,21(16)10-11-26(19,20)4)13-18(24(30)32)25(33)31-22/h14-23H,6-13H2,1-5H3,(H2,30,32)(H,31,33)/t15?,16-,17?,18?,19-,20?,21+,22?,26-,27+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 466.66 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-1-(1,1-difluoro-2,5-dimethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57143019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).