(9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

C30H25F2NO7 — CID 90955782

About (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 90955782) has the molecular formula C30H25F2NO7 and a molecular weight of 549.53 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• PubChem CID: 90955782
• Molecular Formula: C30H25F2NO7
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.16
• IUPAC Name: (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• SMILES: CCc1ccc2cc(F)cc(F)c2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C30H25F2NO7/c1-5-14-6-7-15-8-16(31)9-18(32)24(15)17(14)12-33-29(38)25-21(39-4)10-20(36)26-27(25)40-22-11-19(35)23(13(2)34)28(37)30(22,26)3/h6-11,23,36H,5,12H2,1-4H3,(H,33,38)/t23?,30-/m1/s1
• InChIKey: WHAPVOHNQWNUEG-JSTCWRMYSA-N
• XLogP: 4.22
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (CID 90955782) is (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

What is the SMILES notation for (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The canonical SMILES for (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is CCc1ccc2cc(F)cc(F)c2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.

What is the InChIKey of (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The InChIKey is WHAPVOHNQWNUEG-JSTCWRMYSA-N. The full InChI is InChI=1S/C30H25F2NO7/c1-5-14-6-7-15-8-16(31)9-18(32)24(15)17(14)12-33-29(38)25-21(39-4)10-20(36)26-27(25)40-22-11-19(35)23(13(2)34)28(37)30(22,26)3/h6-11,23,36H,5,12H2,1-4H3,(H,33,38)/t23?,30-/m1/s1.

What are the key properties of (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

(9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-N-[(2-ethyl-6,8-difluoronaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 90955782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).