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

C16H23F2N3O2 — CID 166296419

IUPAC2-(5,5-difluorooxan-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)CC2CCC(F)(F)CO2)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2)6-13-11(7-19-20-13)8-21(9-15)14(22)5-12-3-4-16(17,18)10-23-12/h7,12H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHUGDXFBGURTLNR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.53
Rot. Bonds2

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

2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 166296419) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID166296419
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name2-(5,5-difluorooxan-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)CC2CCC(F)(F)CO2)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2)6-13-11(7-19-20-13)8-21(9-15)14(22)5-12-3-4-16(17,18)10-23-12/h7,12H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyHUGDXFBGURTLNR-UHFFFAOYSA-N
XLogP2.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone (CID 166296419) is 2-(5,5-difluorooxan-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-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-(5,5-difluorooxan-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)CC2CCC(F)(F)CO2)C1.
What is the InChIKey of 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is HUGDXFBGURTLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-15(2)6-13-11(7-19-20-13)8-21(9-15)14(22)5-12-3-4-16(17,18)10-23-12/h7,12H,3-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone?
2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 327.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorooxan-2-yl)-1-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 166296419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).