8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one

C15H17N3O3 — CID 701785

IUPAC8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
SMILESCOc1cc2c(cc1OC)C1=NNC(=O)C1=NC(C)(C)C2
InChIInChI=1S/C15H17N3O3/c1-15(2)7-8-5-10(20-3)11(21-4)6-9(8)12-13(16-15)14(19)18-17-12/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyYKGCXSIKRZKBAK-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.31
Rot. Bonds2

About 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one

8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one (PubChem CID 701785) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
PubChem CID701785
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
SMILESCOc1cc2c(cc1OC)C1=NNC(=O)C1=NC(C)(C)C2
InChIInChI=1S/C15H17N3O3/c1-15(2)7-8-5-10(20-3)11(21-4)6-9(8)12-13(16-15)14(19)18-17-12/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeyYKGCXSIKRZKBAK-UHFFFAOYSA-N
XLogP1.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one (CID 701785) is 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one is COc1cc2c(cc1OC)C1=NNC(=O)C1=NC(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The InChIKey is YKGCXSIKRZKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2)7-8-5-10(20-3)11(21-4)6-9(8)12-13(16-15)14(19)18-17-12/h5-6H,7H2,1-4H3,(H,18,19).
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one has a molecular weight of 287.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one is sourced from PubChem (CID 701785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).