methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate

C30H30F8N2O5S — CID 142327852

About methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate

methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate (PubChem CID 142327852) has the molecular formula C30H30F8N2O5S and a molecular weight of 682.63 g/mol. Its IUPAC name is methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate
• PubChem CID: 142327852
• Molecular Formula: C30H30F8N2O5S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.17
• IUPAC Name: methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ncc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)[C@@H](C)C1
• InChI: InChI=1S/C30H30F8N2O5S/c1-16-13-18(26(42)45-2)3-9-22(16)25(41)40-12-11-27(46(43,44)21-7-5-20(31)6-8-21)23(40)10-4-17-14-19(15-39-24(17)27)28(32,29(33,34)35)30(36,37)38/h5-8,14-16,18,22-23H,3-4,9-13H2,1-2H3/t16-,18+,22+,23?,27?/m0/s1
• InChIKey: VVYSFGMQDKXJSY-ZDEPEVFASA-N
• XLogP: 5.95
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate?

The IUPAC name of methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate (CID 142327852) is methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate?

The canonical SMILES for methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ncc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)[C@@H](C)C1.

What is the InChIKey of methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate?

The InChIKey is VVYSFGMQDKXJSY-ZDEPEVFASA-N. The full InChI is InChI=1S/C30H30F8N2O5S/c1-16-13-18(26(42)45-2)3-9-22(16)25(41)40-12-11-27(46(43,44)21-7-5-20(31)6-8-21)23(40)10-4-17-14-19(15-39-24(17)27)28(32,29(33,34)35)30(36,37)38/h5-8,14-16,18,22-23H,3-4,9-13H2,1-2H3/t16-,18+,22+,23?,27?/m0/s1.

What are the key properties of methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate?

methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate has a molecular weight of 682.63 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 142327852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).