4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C34H39F5N2O3 — CID 122676585

About 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122676585) has the molecular formula C34H39F5N2O3 and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 122676585
• Molecular Formula: C34H39F5N2O3
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.29
• IUPAC Name: 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CCCN1CC2N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C34H39F5N2O3/c1-3-17-40-21-27-33(20-22-4-7-24(35)8-5-22,25-9-6-23(19-26(25)40)30(2,36)34(37,38)39)16-18-41(27)28(42)31-10-13-32(14-11-31,15-12-31)29(43)44/h4-9,19,27H,3,10-18,20-21H2,1-2H3,(H,43,44)
• InChIKey: HHINJYIJPNOYOH-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	7.31
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-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122676585) is 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCCN1CC2N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is HHINJYIJPNOYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F5N2O3/c1-3-17-40-21-27-33(20-22-4-7-24(35)8-5-22,25-9-6-23(19-26(25)40)30(2,36)34(37,38)39)16-18-41(27)28(42)31-10-13-32(14-11-31,15-12-31)29(43)44/h4-9,19,27H,3,10-18,20-21H2,1-2H3,(H,43,44).

What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 7.31, 7 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-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122676585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).