4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C16H19F2N3O — CID 77086847

IUPAC4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCOC(Cn3cccn3)C2)c1F
InChIInChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2
InChIKeyVEMUMUHTSGHATM-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.45
Rot. Bonds4

About 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 77086847) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID77086847
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCOC(Cn3cccn3)C2)c1F
InChIInChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2
InChIKeyVEMUMUHTSGHATM-UHFFFAOYSA-N
XLogP2.45
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 77086847) is 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is Fc1cccc(CN2CCCOC(Cn3cccn3)C2)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is VEMUMUHTSGHATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 307.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 77086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).