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

C28H22BrNO7 — CID 91051266

IUPAC(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccc(Br)c3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C28H22BrNO7/c1-13(31)22-18(32)11-21-28(2,26(22)34)24-19(33)10-20(36-3)23(25(24)37-21)27(35)30-12-14-8-9-17(29)16-7-5-4-6-15(14)16/h4-11,22,33H,12H2,1-3H3,(H,30,35)/t22?,28-/m1/s1
InChIKeyNGHVUMPPSLUPSH-AALRHGRASA-N
MW564.39 g/mol
LogP4.14
Rot. Bonds5

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

(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 91051266) has the molecular formula C28H22BrNO7 and a molecular weight of 564.39 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
PubChem CID91051266
Molecular FormulaC28H22BrNO7
Molecular Weight564.39 g/mol
Exact Mass563.06
IUPAC Name(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1ccc(Br)c3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C28H22BrNO7/c1-13(31)22-18(32)11-21-28(2,26(22)34)24-19(33)10-20(36-3)23(25(24)37-21)27(35)30-12-14-8-9-17(29)16-7-5-4-6-15(14)16/h4-11,22,33H,12H2,1-3H3,(H,30,35)/t22?,28-/m1/s1
InChIKeyNGHVUMPPSLUPSH-AALRHGRASA-N
XLogP4.14
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(9aS)-8-acetyl-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974
(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-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
(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-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(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-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87502911
(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-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114
(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-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533
(9aS)-8-acetyl-3-methoxy-9a-methyl-7,9-dioxo-1-propoxydibenzofuran-4-carboxamide
CID 90715860

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The IUPAC name of (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (CID 91051266) is (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.
What is the SMILES notation for (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The canonical SMILES for (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1ccc(Br)c3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
The InChIKey is NGHVUMPPSLUPSH-AALRHGRASA-N. The full InChI is InChI=1S/C28H22BrNO7/c1-13(31)22-18(32)11-21-28(2,26(22)34)24-19(33)10-20(36-3)23(25(24)37-21)27(35)30-12-14-8-9-17(29)16-7-5-4-6-15(14)16/h4-11,22,33H,12H2,1-3H3,(H,30,35)/t22?,28-/m1/s1.
What are the key properties of (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?
(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 564.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 91051266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).