7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C26H25ClN2O6 — CID 162981261

IUPAC7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NC3CCc4ccccc4NC3=O)CC1C)C2=O
InChIInChI=1S/C26H25ClN2O6/c1-13-10-15(28-17-9-8-14-6-4-5-7-16(14)29-25(17)32)11-20(30)26(13)24(31)21-18(33-2)12-19(34-3)22(27)23(21)35-26/h4-7,11-13,17,28H,8-10H2,1-3H3,(H,29,32)
InChIKeyPVKAYUYALRJJCG-UHFFFAOYSA-N
MW496.95 g/mol
LogP3.71
Rot. Bonds4

About 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 162981261) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID162981261
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NC3CCc4ccccc4NC3=O)CC1C)C2=O
InChIInChI=1S/C26H25ClN2O6/c1-13-10-15(28-17-9-8-14-6-4-5-7-16(14)29-25(17)32)11-20(30)26(13)24(31)21-18(33-2)12-19(34-3)22(27)23(21)35-26/h4-7,11-13,17,28H,8-10H2,1-3H3,(H,29,32)
InChIKeyPVKAYUYALRJJCG-UHFFFAOYSA-N
XLogP3.71
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 162981261) is 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NC3CCc4ccccc4NC3=O)CC1C)C2=O.
What is the InChIKey of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is PVKAYUYALRJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-13-10-15(28-17-9-8-14-6-4-5-7-16(14)29-25(17)32)11-20(30)26(13)24(31)21-18(33-2)12-19(34-3)22(27)23(21)35-26/h4-7,11-13,17,28H,8-10H2,1-3H3,(H,29,32).
What are the key properties of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 496.95 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 162981261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).