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

C25H22FNO7 — CID 87502911

IUPAC(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1cccc(F)c1C)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C25H22FNO7/c1-11-13(6-5-7-14(11)26)10-27-24(32)20-17(33-4)8-16(30)21-22(20)34-18-9-15(29)19(12(2)28)23(31)25(18,21)3/h5-9,29-30H,10H2,1-4H3,(H,27,32)/t25-/m1/s1
InChIKeyMWGPKMGPBJHYSC-RUZDIDTESA-N
MW467.45 g/mol
LogP3.30
Rot. Bonds5

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

(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 87502911) has the molecular formula C25H22FNO7 and a molecular weight of 467.45 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
PubChem CID87502911
Molecular FormulaC25H22FNO7
Molecular Weight467.45 g/mol
Exact Mass467.14
IUPAC Name(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1cccc(F)c1C)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C25H22FNO7/c1-11-13(6-5-7-14(11)26)10-27-24(32)20-17(33-4)8-16(30)21-22(20)34-18-9-15(29)19(12(2)28)23(31)25(18,21)3/h5-9,29-30H,10H2,1-4H3,(H,27,32)/t25-/m1/s1
InChIKeyMWGPKMGPBJHYSC-RUZDIDTESA-N
XLogP3.30
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,4,6-trifluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 86627117
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533
(9aS)-8-acetyl-N-[(2,6-dichlorophenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87503163
(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627136
(9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627188
(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91051266
(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91375577
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093
(9aS)-8-acetyl-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 87502911) is (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1cccc(F)c1C)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The InChIKey is MWGPKMGPBJHYSC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22FNO7/c1-11-13(6-5-7-14(11)26)10-27-24(32)20-17(33-4)8-16(30)21-22(20)34-18-9-15(29)19(12(2)28)23(31)25(18,21)3/h5-9,29-30H,10H2,1-4H3,(H,27,32)/t25-/m1/s1.
What are the key properties of (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 467.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 87502911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).