1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine

C15H17F2N3O — CID 126809969

IUPAC1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESFC(F)Cn1cc(CN2CCOCc3ccccc32)cn1
InChIInChI=1S/C15H17F2N3O/c16-15(17)10-20-9-12(7-18-20)8-19-5-6-21-11-13-3-1-2-4-14(13)19/h1-4,7,9,15H,5-6,8,10-11H2
InChIKeySFKAGDMLMUQUII-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.68
Rot. Bonds4

About 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine

1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 126809969) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID126809969
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESFC(F)Cn1cc(CN2CCOCc3ccccc32)cn1
InChIInChI=1S/C15H17F2N3O/c16-15(17)10-20-9-12(7-18-20)8-19-5-6-21-11-13-3-1-2-4-14(13)19/h1-4,7,9,15H,5-6,8,10-11H2
InChIKeySFKAGDMLMUQUII-UHFFFAOYSA-N
XLogP2.68
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine (CID 126809969) is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine is FC(F)Cn1cc(CN2CCOCc3ccccc32)cn1.
What is the InChIKey of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is SFKAGDMLMUQUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c16-15(17)10-20-9-12(7-18-20)8-19-5-6-21-11-13-3-1-2-4-14(13)19/h1-4,7,9,15H,5-6,8,10-11H2.
What are the key properties of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 293.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 126809969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).