(1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one

C30H29F8N3O5S — CID 134442473

About (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 134442473) has the molecular formula C30H29F8N3O5S and a molecular weight of 695.63 g/mol. Its IUPAC name is (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

• Compound Name: (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one
• PubChem CID: 134442473
• Molecular Formula: C30H29F8N3O5S
• Molecular Weight: 695.63 g/mol
• Exact Mass: 695.17
• IUPAC Name: (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one
• SMILES: CC(C)(O)CN1C(=O)[C@@H]2C[C@@H]2[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3cnc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
• InChI: InChI=1S/C30H29F8N3O5S/c1-26(2,44)14-41-23(18-12-19(18)24(41)42)25(43)40-9-8-27(47(45,46)17-5-3-4-16(31)11-17)20-13-39-21(10-15(20)6-7-22(27)40)28(32,29(33,34)35)30(36,37)38/h3-5,10-11,13,18-19,22-23,44H,6-9,12,14H2,1-2H3/t18-,19+,22?,23-,27?/m0/s1
• InChIKey: YJHQVMADONNPBQ-AUPUGWNBSA-N
• XLogP: 4.34
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one?

The IUPAC name of (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 134442473) is (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one.

What is the SMILES notation for (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one?

The canonical SMILES for (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one is CC(C)(O)CN1C(=O)[C@@H]2C[C@@H]2[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3cnc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.

What is the InChIKey of (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one?

The InChIKey is YJHQVMADONNPBQ-AUPUGWNBSA-N. The full InChI is InChI=1S/C30H29F8N3O5S/c1-26(2,44)14-41-23(18-12-19(18)24(41)42)25(43)40-9-8-27(47(45,46)17-5-3-4-16(31)11-17)20-13-39-21(10-15(20)6-7-22(27)40)28(32,29(33,34)35)30(36,37)38/h3-5,10-11,13,18-19,22-23,44H,6-9,12,14H2,1-2H3/t18-,19+,22?,23-,27?/m0/s1.

What are the key properties of (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one?

(1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 695.63 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5S)-4-[9a-(3-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 134442473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).