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

C16H26N4O2 — CID 166276470

IUPAC2-(4-aminooxan-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)CC2CC(N)CCO2)C1
InChIInChI=1S/C16H26N4O2/c1-16(2)7-14-11(8-18-19-14)9-20(10-16)15(21)6-13-5-12(17)3-4-22-13/h8,12-13H,3-7,9-10,17H2,1-2H3,(H,18,19)
InChIKeyFHIPOVVLTXKORF-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.22
Rot. Bonds2

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

2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 166276470) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID166276470
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(4-aminooxan-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)CC2CC(N)CCO2)C1
InChIInChI=1S/C16H26N4O2/c1-16(2)7-14-11(8-18-19-14)9-20(10-16)15(21)6-13-5-12(17)3-4-22-13/h8,12-13H,3-7,9-10,17H2,1-2H3,(H,18,19)
InChIKeyFHIPOVVLTXKORF-UHFFFAOYSA-N
XLogP1.22
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 166276470) is 2-(4-aminooxan-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-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(4-aminooxan-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)CC2CC(N)CCO2)C1.
What is the InChIKey of 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is FHIPOVVLTXKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2)7-14-11(8-18-19-14)9-20(10-16)15(21)6-13-5-12(17)3-4-22-13/h8,12-13H,3-7,9-10,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 166276470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).