(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H30N2O7 — CID 163183245

IUPAC(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C=C2Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30N2O7/c1-36-25-11-17(12-26(37-2)30(25)38-3)10-24-28(35)20-7-8-23(33)21(29(20)39-24)16-31-13-18-9-19(15-31)22-5-4-6-27(34)32(22)14-18/h4-8,10-12,18-19,33H,9,13-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyZZHQVFFPMPKWOC-OALUTQOASA-N
MW530.58 g/mol
LogP3.82
Rot. Bonds6

About (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163183245) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163183245
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C=C2Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30N2O7/c1-36-25-11-17(12-26(37-2)30(25)38-3)10-24-28(35)20-7-8-23(33)21(29(20)39-24)16-31-13-18-9-19(15-31)22-5-4-6-27(34)32(22)14-18/h4-8,10-12,18-19,33H,9,13-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyZZHQVFFPMPKWOC-OALUTQOASA-N
XLogP3.82
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74252983
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
CID 99981468
(1S,9R)-11-[[(2Z)-6-hydroxy-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399193
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(1R,9S)-11-[[7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 167993410
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
(1R,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98126185
(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353885
(9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44657793
(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664843
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163183245) is (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(C=C2Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC.
What is the InChIKey of (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZZHQVFFPMPKWOC-OALUTQOASA-N. The full InChI is InChI=1S/C30H30N2O7/c1-36-25-11-17(12-26(37-2)30(25)38-3)10-24-28(35)20-7-8-23(33)21(29(20)39-24)16-31-13-18-9-19(15-31)22-5-4-6-27(34)32(22)14-18/h4-8,10-12,18-19,33H,9,13-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 530.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163183245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).