4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

C30H33F5N2O3 — CID 122676580

About 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122676580) has the molecular formula C30H33F5N2O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 122676580
• Molecular Formula: C30H33F5N2O3
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C30H33F5N2O3/c1-28(32,30(33,34)35)21-9-12-23-24(15-21)36(2)17-25-29(23,16-18-3-10-22(31)11-4-18)13-14-37(25)26(38)19-5-7-20(8-6-19)27(39)40/h3-4,9-12,15,19-20,25H,5-8,13-14,16-17H2,1-2H3,(H,39,40)
• InChIKey: UBRUJWZBKUEOHU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122676580) is 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is CN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is UBRUJWZBKUEOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N2O3/c1-28(32,30(33,34)35)21-9-12-23-24(15-21)36(2)17-25-29(23,16-18-3-10-22(31)11-4-18)13-14-37(25)26(38)19-5-7-20(8-6-19)27(39)40/h3-4,9-12,15,19-20,25H,5-8,13-14,16-17H2,1-2H3,(H,39,40).

What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 564.60 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).