3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane

C16H18FN3O — CID 117230829

IUPAC3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane
SMILESFc1cccc(-c2ncc(OC3CCCCNC3)cn2)c1
InChIInChI=1S/C16H18FN3O/c17-13-5-3-4-12(8-13)16-19-10-15(11-20-16)21-14-6-1-2-7-18-9-14/h3-5,8,10-11,14,18H,1-2,6-7,9H2
InChIKeyJEGKKESEKBAJMN-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.80
Rot. Bonds3

About 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane

3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane (PubChem CID 117230829) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane
PubChem CID117230829
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane
SMILESFc1cccc(-c2ncc(OC3CCCCNC3)cn2)c1
InChIInChI=1S/C16H18FN3O/c17-13-5-3-4-12(8-13)16-19-10-15(11-20-16)21-14-6-1-2-7-18-9-14/h3-5,8,10-11,14,18H,1-2,6-7,9H2
InChIKeyJEGKKESEKBAJMN-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane?
The IUPAC name of 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane (CID 117230829) is 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane.
What is the SMILES notation for 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane?
The canonical SMILES for 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane is Fc1cccc(-c2ncc(OC3CCCCNC3)cn2)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane?
The InChIKey is JEGKKESEKBAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-13-5-3-4-12(8-13)16-19-10-15(11-20-16)21-14-6-1-2-7-18-9-14/h3-5,8,10-11,14,18H,1-2,6-7,9H2.
What are the key properties of 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane?
3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane has a molecular weight of 287.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)pyrimidin-5-yl]oxyazepane is sourced from PubChem (CID 117230829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).