7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C23H22N4O2 — CID 10340117

IUPAC7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)c2o1
InChIInChI=1S/C23H22N4O2/c28-23-25-20-7-4-8-21(22(20)29-23)27-11-9-26(10-12-27)16-17-13-19(15-24-14-17)18-5-2-1-3-6-18/h1-8,13-15H,9-12,16H2,(H,25,28)
InChIKeyZPYBYTJAEKTXBQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.51
Rot. Bonds4

About 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 10340117) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID10340117
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)c2o1
InChIInChI=1S/C23H22N4O2/c28-23-25-20-7-4-8-21(22(20)29-23)27-11-9-26(10-12-27)16-17-13-19(15-24-14-17)18-5-2-1-3-6-18/h1-8,13-15H,9-12,16H2,(H,25,28)
InChIKeyZPYBYTJAEKTXBQ-UHFFFAOYSA-N
XLogP3.51
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 10340117) is 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)c2o1.
What is the InChIKey of 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZPYBYTJAEKTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-23-25-20-7-4-8-21(22(20)29-23)27-11-9-26(10-12-27)16-17-13-19(15-24-14-17)18-5-2-1-3-6-18/h1-8,13-15H,9-12,16H2,(H,25,28).
What are the key properties of 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 386.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10340117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).