[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate

C26H30F3NO3 — CID 169003112

About [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate

[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate (PubChem CID 169003112) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate.

Molecular Properties

• Compound Name: [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate
• PubChem CID: 169003112
• Molecular Formula: C26H30F3NO3
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate
• SMILES: C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2COC(=O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H30F3NO3/c1-25-9-7-18-15(4-6-22-26(18,2)10-8-23(31)30-22)17(25)5-3-14(25)13-33-24(32)16-11-20(28)21(29)12-19(16)27/h8,10-12,14-15,17-18,22H,3-7,9,13H2,1-2H3,(H,30,31)/t14-,15?,17?,18?,22?,25-,26-/m1/s1
• InChIKey: ZSAOFXMWGSILBV-GHVRLQNPSA-N
• XLogP: 5.17
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate?

The IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate (CID 169003112) is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate.

What is the SMILES notation for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate?

The canonical SMILES for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate is C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2COC(=O)c1cc(F)c(F)cc1F.

What is the InChIKey of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate?

The InChIKey is ZSAOFXMWGSILBV-GHVRLQNPSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-25-9-7-18-15(4-6-22-26(18,2)10-8-23(31)30-22)17(25)5-3-14(25)13-33-24(32)16-11-20(28)21(29)12-19(16)27/h8,10-12,14-15,17-18,22H,3-7,9,13H2,1-2H3,(H,30,31)/t14-,15?,17?,18?,22?,25-,26-/m1/s1.

What are the key properties of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate?

[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate has a molecular weight of 461.52 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate is sourced from PubChem (CID 169003112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).