5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile

C27H28F3N3O3 — CID 163506210

About 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile

5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163506210) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163506210
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)c(C#N)c1)O[C@]31CCOC1)[C@@H](N=O)CC(C)(C)C2
• InChI: InChI=1S/C27H28F3N3O3/c1-14(2)23-21-22(20-18(32-23)10-25(3,4)11-19(20)33-34)26(7-8-35-13-26)36-24(21)15-5-6-17(27(28,29)30)16(9-15)12-31/h5-6,9,14,19,24H,7-8,10-11,13H2,1-4H3/t19-,24?,26-/m0/s1
• InChIKey: CYUFHNFIVOQQCN-CQDIGAOQSA-N
• XLogP: 6.61
• TPSA: 84.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile (CID 163506210) is 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile is CC(C)c1nc2c(c3c1C(c1ccc(C(F)(F)F)c(C#N)c1)O[C@]31CCOC1)[C@@H](N=O)CC(C)(C)C2.

What is the InChIKey of 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is CYUFHNFIVOQQCN-CQDIGAOQSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-14(2)23-21-22(20-18(32-23)10-25(3,4)11-19(20)33-34)26(7-8-35-13-26)36-24(21)15-5-6-17(27(28,29)30)16(9-15)12-31/h5-6,9,14,19,24H,7-8,10-11,13H2,1-4H3/t19-,24?,26-/m0/s1.

What are the key properties of 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile?

5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 499.53 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163506210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).