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

C28H44F2N2O2 — CID 56995246

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

(3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 56995246) has the molecular formula C28H44F2N2O2 and a molecular weight of 478.67 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 56995246
• Molecular Formula: C28H44F2N2O2
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.34
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[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)N(C)C1=O
• InChI: InChI=1S/C28H44F2N2O2/c1-6-7-9-18(24(29)30)17(2)31-25(33)20-16-28(4)22-13-15-27(3)14-8-10-21(27)19(22)11-12-23(28)32(5)26(20)34/h17,19-23H,6-16H2,1-5H3,(H,31,33)/t17?,19-,20?,21-,22+,23?,27-,28+/m0/s1
• InChIKey: YVRFDCYAQGREJE-QLXWBXQXSA-N
• XLogP: 6.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 56995246) is (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[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)N(C)C1=O.

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

The InChIKey is YVRFDCYAQGREJE-QLXWBXQXSA-N. The full InChI is InChI=1S/C28H44F2N2O2/c1-6-7-9-18(24(29)30)17(2)31-25(33)20-16-28(4)22-13-15-27(3)14-8-10-21(27)19(22)11-12-23(28)32(5)26(20)34/h17,19-23H,6-16H2,1-5H3,(H,31,33)/t17?,19-,20?,21-,22+,23?,27-,28+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 478.67 g/mol, XLogP of 6.31, 6 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)-N-[3-(difluoromethylidene)heptan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 56995246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).