5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole

C17H22FN3O — CID 133314279

IUPAC5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole
SMILESFc1ccc2oc(N3CCCCC(N4CCCC4)C3)nc2c1
InChIInChI=1S/C17H22FN3O/c18-13-6-7-16-15(11-13)19-17(22-16)21-10-2-1-5-14(12-21)20-8-3-4-9-20/h6-7,11,14H,1-5,8-10,12H2
InChIKeyXPVOFFCMPUPJJB-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.42
Rot. Bonds2

About 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole

5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole (PubChem CID 133314279) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole
PubChem CID133314279
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole
SMILESFc1ccc2oc(N3CCCCC(N4CCCC4)C3)nc2c1
InChIInChI=1S/C17H22FN3O/c18-13-6-7-16-15(11-13)19-17(22-16)21-10-2-1-5-14(12-21)20-8-3-4-9-20/h6-7,11,14H,1-5,8-10,12H2
InChIKeyXPVOFFCMPUPJJB-UHFFFAOYSA-N
XLogP3.42
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole (CID 133314279) is 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole is Fc1ccc2oc(N3CCCCC(N4CCCC4)C3)nc2c1.
What is the InChIKey of 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole?
The InChIKey is XPVOFFCMPUPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c18-13-6-7-16-15(11-13)19-17(22-16)21-10-2-1-5-14(12-21)20-8-3-4-9-20/h6-7,11,14H,1-5,8-10,12H2.
What are the key properties of 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole?
5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole has a molecular weight of 303.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 133314279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).