(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide

C24H16F5NO7 — CID 87502533

IUPAC(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(F)c(F)c(F)c(F)c1F)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C24H16F5NO7/c1-7(31)13-9(32)5-12-24(2,22(13)34)15-10(33)4-11(36-3)14(21(15)37-12)23(35)30-6-8-16(25)18(27)20(29)19(28)17(8)26/h4-5,32-33H,6H2,1-3H3,(H,30,35)/t24-/m1/s1
InChIKeyTUYNUHQGBICGMY-XMMPIXPASA-N
MW525.38 g/mol
LogP3.54
Rot. Bonds5

About (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide (PubChem CID 87502533) has the molecular formula C24H16F5NO7 and a molecular weight of 525.38 g/mol. Its IUPAC name is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
PubChem CID87502533
Molecular FormulaC24H16F5NO7
Molecular Weight525.38 g/mol
Exact Mass525.08
IUPAC Name(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(F)c(F)c(F)c(F)c1F)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C24H16F5NO7/c1-7(31)13-9(32)5-12-24(2,22(13)34)15-10(33)4-11(36-3)14(21(15)37-12)23(35)30-6-8-16(25)18(27)20(29)19(28)17(8)26/h4-5,32-33H,6H2,1-3H3,(H,30,35)/t24-/m1/s1
InChIKeyTUYNUHQGBICGMY-XMMPIXPASA-N
XLogP3.54
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(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-N-[(2,6-dichlorophenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87503163
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87502911
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627121
(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-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114
(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
8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 10019578
(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-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide?
The IUPAC name of (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) is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(F)c(F)c(F)c(F)c1F)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide?
The InChIKey is TUYNUHQGBICGMY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H16F5NO7/c1-7(31)13-9(32)5-12-24(2,22(13)34)15-10(33)4-11(36-3)14(21(15)37-12)23(35)30-6-8-16(25)18(27)20(29)19(28)17(8)26/h4-5,32-33H,6H2,1-3H3,(H,30,35)/t24-/m1/s1.
What are the key properties of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide?
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide has a molecular weight of 525.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide is sourced from PubChem (CID 87502533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).