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

C18H29N3O2 — CID 166279737

IUPAC2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCC1(C)Cc2[nH]ncc2CN(C(=O)CC2OCCCC2(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-17(2)9-14-13(10-19-20-14)11-21(12-17)16(22)8-15-18(3,4)6-5-7-23-15/h10,15H,5-9,11-12H2,1-4H3,(H,19,20)
InChIKeyJYNOHEAIPUBLQS-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.92
Rot. Bonds2

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

2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 166279737) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID166279737
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCC1(C)Cc2[nH]ncc2CN(C(=O)CC2OCCCC2(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-17(2)9-14-13(10-19-20-14)11-21(12-17)16(22)8-15-18(3,4)6-5-7-23-15/h10,15H,5-9,11-12H2,1-4H3,(H,19,20)
InChIKeyJYNOHEAIPUBLQS-UHFFFAOYSA-N
XLogP2.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 166279737) is 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is CC1(C)Cc2[nH]ncc2CN(C(=O)CC2OCCCC2(C)C)C1.
What is the InChIKey of 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is JYNOHEAIPUBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-17(2)9-14-13(10-19-20-14)11-21(12-17)16(22)8-15-18(3,4)6-5-7-23-15/h10,15H,5-9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 319.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 166279737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).