(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C27H27FN2O7S — CID 91279188

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 91279188) has the molecular formula C27H27FN2O7S and a molecular weight of 542.59 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• PubChem CID: 91279188
• Molecular Formula: C27H27FN2O7S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccccc1F)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
• InChI: InChI=1S/C27H27FN2O7S/c28-17-3-1-2-4-19(17)38(35,36)29-25(33)16-12-27(34)20-11-15-7-8-18(31)23-21(15)26(27,24(37-23)22(16)32)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,16,20,24,31,34H,5-6,9-13H2,(H,29,33)/t16?,20-,24+,26+,27-/m1/s1
• InChIKey: FULJTCHPXSXXJK-SRNSWNTHSA-N
• XLogP: 1.40
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 91279188) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is O=C(NS(=O)(=O)c1ccccc1F)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.

What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The InChIKey is FULJTCHPXSXXJK-SRNSWNTHSA-N. The full InChI is InChI=1S/C27H27FN2O7S/c28-17-3-1-2-4-19(17)38(35,36)29-25(33)16-12-27(34)20-11-15-7-8-18(31)23-21(15)26(27,24(37-23)22(16)32)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,16,20,24,31,34H,5-6,9-13H2,(H,29,33)/t16?,20-,24+,26+,27-/m1/s1.

What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 91279188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).