(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

C31H32N2O7 — CID 95399193

IUPAC(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
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)cc(C)c2C1=O
InChIInChI=1S/C31H32N2O7/c1-17-8-23(34)21(16-32-13-18-9-20(15-32)22-6-5-7-28(35)33(22)14-18)31-29(17)30(36)27(40-31)11-19-10-25(38-3)26(39-4)12-24(19)37-2/h5-8,10-12,18,20,34H,9,13-16H2,1-4H3/b27-11-/t18-,20+/m1/s1
InChIKeyFFHXEVJOHHFJNW-SGYGFYBISA-N
MW544.60 g/mol
LogP4.12
Rot. Bonds6

About (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

(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 (PubChem CID 95399193) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95399193
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name(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
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)cc(C)c2C1=O
InChIInChI=1S/C31H32N2O7/c1-17-8-23(34)21(16-32-13-18-9-20(15-32)22-6-5-7-28(35)33(22)14-18)31-29(17)30(36)27(40-31)11-19-10-25(38-3)26(39-4)12-24(19)37-2/h5-8,10-12,18,20,34H,9,13-16H2,1-4H3/b27-11-/t18-,20+/m1/s1
InChIKeyFFHXEVJOHHFJNW-SGYGFYBISA-N
XLogP4.12
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.12
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,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 with MolForge

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Related Compounds

(1R,9S)-11-[[(2E)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399202
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
(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
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
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
(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
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
(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
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
CID 95399524

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c(OC)cc1/C=C1\Oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)cc(C)c2C1=O.
What is the InChIKey of (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?
The InChIKey is FFHXEVJOHHFJNW-SGYGFYBISA-N. The full InChI is InChI=1S/C31H32N2O7/c1-17-8-23(34)21(16-32-13-18-9-20(15-32)22-6-5-7-28(35)33(22)14-18)31-29(17)30(36)27(40-31)11-19-10-25(38-3)26(39-4)12-24(19)37-2/h5-8,10-12,18,20,34H,9,13-16H2,1-4H3/b27-11-/t18-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95399193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).