7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C23H21FN4O2 — CID 15410410

IUPAC7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccc(F)cc5)ccn4)CC3)c2o1
InChIInChI=1S/C23H21FN4O2/c24-18-6-4-16(5-7-18)17-8-9-25-19(14-17)15-27-10-12-28(13-11-27)21-3-1-2-20-22(21)30-23(29)26-20/h1-9,14H,10-13,15H2,(H,26,29)
InChIKeyZSXXBLKRPFMPGJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.64
Rot. Bonds4

About 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 15410410) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID15410410
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccc(F)cc5)ccn4)CC3)c2o1
InChIInChI=1S/C23H21FN4O2/c24-18-6-4-16(5-7-18)17-8-9-25-19(14-17)15-27-10-12-28(13-11-27)21-3-1-2-20-22(21)30-23(29)26-20/h1-9,14H,10-13,15H2,(H,26,29)
InChIKeyZSXXBLKRPFMPGJ-UHFFFAOYSA-N
XLogP3.64
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 15410410) is 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccc(F)cc5)ccn4)CC3)c2o1.
What is the InChIKey of 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZSXXBLKRPFMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-18-6-4-16(5-7-18)17-8-9-25-19(14-17)15-27-10-12-28(13-11-27)21-3-1-2-20-22(21)30-23(29)26-20/h1-9,14H,10-13,15H2,(H,26,29).
What are the key properties of 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 404.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).