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

C17H28N4O2 — CID 136562977

IUPAC1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCC1(C)Cc2[nH]ncc2CN(CC(=O)N2CCOC(C)(C)C2)C1
InChIInChI=1S/C17H28N4O2/c1-16(2)7-14-13(8-18-19-14)9-20(11-16)10-15(22)21-5-6-23-17(3,4)12-21/h8H,5-7,9-12H2,1-4H3,(H,18,19)
InChIKeyOLHFKRIKJWZTLV-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.43
Rot. Bonds2

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

1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 136562977) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID136562977
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESCC1(C)Cc2[nH]ncc2CN(CC(=O)N2CCOC(C)(C)C2)C1
InChIInChI=1S/C17H28N4O2/c1-16(2)7-14-13(8-18-19-14)9-20(11-16)10-15(22)21-5-6-23-17(3,4)12-21/h8H,5-7,9-12H2,1-4H3,(H,18,19)
InChIKeyOLHFKRIKJWZTLV-UHFFFAOYSA-N
XLogP1.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 136562977) is 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is CC1(C)Cc2[nH]ncc2CN(CC(=O)N2CCOC(C)(C)C2)C1.
What is the InChIKey of 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is OLHFKRIKJWZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-16(2)7-14-13(8-18-19-14)9-20(11-16)10-15(22)21-5-6-23-17(3,4)12-21/h8H,5-7,9-12H2,1-4H3,(H,18,19).
What are the key properties of 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 320.44 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylmorpholin-4-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 136562977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).