(3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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

C27H42F2N2O2 — CID 57189322

About (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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 57189322) has the molecular formula C27H42F2N2O2 and a molecular weight of 464.64 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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: 57189322
• Molecular Formula: C27H42F2N2O2
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.32
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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: CCCCC(=C(F)F)C(C)NC(=O)C1C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O
• InChI: InChI=1S/C27H42F2N2O2/c1-5-6-8-17(23(28)29)16(2)30-24(32)19-15-27(4)21-12-14-26(3)13-7-9-20(26)18(21)10-11-22(27)31-25(19)33/h16,18-22H,5-15H2,1-4H3,(H,30,32)(H,31,33)/t16?,18-,19?,20-,21+,22?,26-,27+/m0/s1
• InChIKey: HVXGYACYZCOWKT-RXKZURFASA-N
• XLogP: 5.97
• TPSA: 58.20 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	464.64
LogP ≤ 5	5.97
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)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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 57189322) is (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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 CCCCC(=C(F)F)C(C)NC(=O)C1C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)NC1=O.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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 HVXGYACYZCOWKT-RXKZURFASA-N. The full InChI is InChI=1S/C27H42F2N2O2/c1-5-6-8-17(23(28)29)16(2)30-24(32)19-15-27(4)21-12-14-26(3)13-7-9-20(26)18(21)10-11-22(27)31-25(19)33/h16,18-22H,5-15H2,1-4H3,(H,30,32)(H,31,33)/t16?,18-,19?,20-,21+,22?,26-,27+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-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)-N-[3-(difluoromethylidene)heptan-2-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 464.64 g/mol, XLogP of 5.97, 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)-N-[3-(difluoromethylidene)heptan-2-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 57189322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).