(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

C30H27ClN2O6 — CID 95399202

IUPAC(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
SMILESCc1cc(O)c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2c1C(=O)/C(=C\c1cc(Cl)cc3c1OCOC3)O2
InChIInChI=1S/C30H27ClN2O6/c1-16-5-24(34)22(13-32-10-17-6-19(12-32)23-3-2-4-26(35)33(23)11-17)30-27(16)28(36)25(39-30)9-18-7-21(31)8-20-14-37-15-38-29(18)20/h2-5,7-9,17,19,34H,6,10-15H2,1H3/b25-9+/t17-,19+/m0/s1
InChIKeyGAXNVRKTKKCYGY-QNDBYKNOSA-N
MW547.01 g/mol
LogP4.62
Rot. Bonds3

About (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

(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 (PubChem CID 95399202) has the molecular formula C30H27ClN2O6 and a molecular weight of 547.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95399202
Molecular FormulaC30H27ClN2O6
Molecular Weight547.01 g/mol
Exact Mass546.16
IUPAC Name(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
SMILESCc1cc(O)c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2c1C(=O)/C(=C\c1cc(Cl)cc3c1OCOC3)O2
InChIInChI=1S/C30H27ClN2O6/c1-16-5-24(34)22(13-32-10-17-6-19(12-32)23-3-2-4-26(35)33(23)11-17)30-27(16)28(36)25(39-30)9-18-7-21(31)8-20-14-37-15-38-29(18)20/h2-5,7-9,17,19,34H,6,10-15H2,1H3/b25-9+/t17-,19+/m0/s1
InChIKeyGAXNVRKTKKCYGY-QNDBYKNOSA-N
XLogP4.62
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
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
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399173
(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135637983
11-[(6-chloro-4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162890772
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 95398643
(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
CID 110275515
(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353805

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2c1C(=O)/C(=C\c1cc(Cl)cc3c1OCOC3)O2.
What is the InChIKey of (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?
The InChIKey is GAXNVRKTKKCYGY-QNDBYKNOSA-N. The full InChI is InChI=1S/C30H27ClN2O6/c1-16-5-24(34)22(13-32-10-17-6-19(12-32)23-3-2-4-26(35)33(23)11-17)30-27(16)28(36)25(39-30)9-18-7-21(31)8-20-14-37-15-38-29(18)20/h2-5,7-9,17,19,34H,6,10-15H2,1H3/b25-9+/t17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.01 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95399202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).