2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole

C18H19FN4O — CID 163350522

IUPAC2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F
InChIInChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyZVURUOBFWRUUEK-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.07
Rot. Bonds3

About 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole

2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 163350522) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID163350522
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F
InChIInChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyZVURUOBFWRUUEK-UHFFFAOYSA-N
XLogP3.07
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole (CID 163350522) is 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole is CC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is ZVURUOBFWRUUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 326.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 163350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).