4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

C30H29ClF8N2O5S — CID 142327888

About 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (PubChem CID 142327888) has the molecular formula C30H29ClF8N2O5S and a molecular weight of 717.08 g/mol. Its IUPAC name is 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
• PubChem CID: 142327888
• Molecular Formula: C30H29ClF8N2O5S
• Molecular Weight: 717.08 g/mol
• Exact Mass: 716.14
• IUPAC Name: 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccc(F)cc5)c5ncc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
• InChI: InChI=1S/C30H28F8N2O5S.ClH/c31-19-2-4-20(5-3-19)46(44,45)27-13-14-40(23(41)25-7-10-26(11-8-25,12-9-25)24(42)43)21(27)6-1-17-15-18(16-39-22(17)27)28(32,29(33,34)35)30(36,37)38;/h2-5,15-16,21H,1,6-14H2,(H,42,43);1H
• InChIKey: GGKDFFGZVLLFNH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.08
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (CID 142327888) is 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccc(F)cc5)c5ncc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2.

What is the InChIKey of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The InChIKey is GGKDFFGZVLLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F8N2O5S.ClH/c31-19-2-4-20(5-3-19)46(44,45)27-13-14-40(23(41)25-7-10-26(11-8-25,12-9-25)24(42)43)21(27)6-1-17-15-18(16-39-22(17)27)28(32,29(33,34)35)30(36,37)38;/h2-5,15-16,21H,1,6-14H2,(H,42,43);1H.

What are the key properties of 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride has a molecular weight of 717.08 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 142327888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).