(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

C29H23F2NO7 — CID 86627136

About (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 86627136) has the molecular formula C29H23F2NO7 and a molecular weight of 535.50 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
• PubChem CID: 86627136
• Molecular Formula: C29H23F2NO7
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.14
• IUPAC Name: (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
• SMILES: COc1cc(O)c2c(c1C(=O)NCc1c(C(F)F)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C29H23F2NO7/c1-13(33)22-18(34)11-21-29(2,26(22)36)24-19(35)10-20(38-3)23(25(24)39-21)28(37)32-12-17-15-7-5-4-6-14(15)8-9-16(17)27(30)31/h4-11,27,34-35H,12H2,1-3H3,(H,32,37)/t29-/m1/s1
• InChIKey: RPFLAFQWVXEBAQ-GDLZYMKVSA-N
• XLogP: 4.94
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 86627136) is (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

What is the SMILES notation for (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The canonical SMILES for (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(C(F)F)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.

What is the InChIKey of (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The InChIKey is RPFLAFQWVXEBAQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H23F2NO7/c1-13(33)22-18(34)11-21-29(2,26(22)36)24-19(35)10-20(38-3)23(25(24)39-21)28(37)32-12-17-15-7-5-4-6-14(15)8-9-16(17)27(30)31/h4-11,27,34-35H,12H2,1-3H3,(H,32,37)/t29-/m1/s1.

What are the key properties of (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 535.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 86627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).