7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine

C19H23F2N3O2 — CID 162592822

IUPAC7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine
SMILESFC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2COC1
InChIInChI=1S/C19H23F2N3O2/c20-19(21)10-15(19)11-23-7-4-8-24-17(13-25-14-23)9-16(22-24)12-26-18-5-2-1-3-6-18/h1-3,5-6,9,15H,4,7-8,10-14H2
InChIKeySJFVCISKSKWVEP-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.30
Rot. Bonds5

About 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine

7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine (PubChem CID 162592822) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine.

Molecular Properties

Compound Name7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine
PubChem CID162592822
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine
SMILESFC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2COC1
InChIInChI=1S/C19H23F2N3O2/c20-19(21)10-15(19)11-23-7-4-8-24-17(13-25-14-23)9-16(22-24)12-26-18-5-2-1-3-6-18/h1-3,5-6,9,15H,4,7-8,10-14H2
InChIKeySJFVCISKSKWVEP-UHFFFAOYSA-N
XLogP3.30
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine?
The IUPAC name of 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine (CID 162592822) is 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine.
What is the SMILES notation for 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine?
The canonical SMILES for 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine is FC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2COC1.
What is the InChIKey of 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine?
The InChIKey is SJFVCISKSKWVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c20-19(21)10-15(19)11-23-7-4-8-24-17(13-25-14-23)9-16(22-24)12-26-18-5-2-1-3-6-18/h1-3,5-6,9,15H,4,7-8,10-14H2.
What are the key properties of 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine?
7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine has a molecular weight of 363.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine is sourced from PubChem (CID 162592822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).