2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone

C17H27N3O2 — CID 166278426

IUPAC2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)CC1OCCCC1(C)C)C2
InChIInChI=1S/C17H27N3O2/c1-17(2)7-5-9-22-15(17)10-16(21)20-8-4-6-14-13(12-20)11-18-19(14)3/h11,15H,4-10,12H2,1-3H3
InChIKeyXLKJXZYUPVPWIZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.29
Rot. Bonds2

About 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone

2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 166278426) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID166278426
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)CC1OCCCC1(C)C)C2
InChIInChI=1S/C17H27N3O2/c1-17(2)7-5-9-22-15(17)10-16(21)20-8-4-6-14-13(12-20)11-18-19(14)3/h11,15H,4-10,12H2,1-3H3
InChIKeyXLKJXZYUPVPWIZ-UHFFFAOYSA-N
XLogP2.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 166278426) is 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is Cn1ncc2c1CCCN(C(=O)CC1OCCCC1(C)C)C2.
What is the InChIKey of 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is XLKJXZYUPVPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2)7-5-9-22-15(17)10-16(21)20-8-4-6-14-13(12-20)11-18-19(14)3/h11,15H,4-10,12H2,1-3H3.
What are the key properties of 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxan-2-yl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 166278426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).