2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one

C17H16Cl2N4O2 — CID 47028629

IUPAC2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C17H16Cl2N4O2/c18-12-8-20-23(17(24)15(12)19)10-22-7-3-4-11(9-22)16-21-13-5-1-2-6-14(13)25-16/h1-2,5-6,8,11H,3-4,7,9-10H2
InChIKeyQYXRUDNCXGHSGP-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.53
Rot. Bonds3

About 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 47028629) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
PubChem CID47028629
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C17H16Cl2N4O2/c18-12-8-20-23(17(24)15(12)19)10-22-7-3-4-11(9-22)16-21-13-5-1-2-6-14(13)25-16/h1-2,5-6,8,11H,3-4,7,9-10H2
InChIKeyQYXRUDNCXGHSGP-UHFFFAOYSA-N
XLogP3.53
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one (CID 47028629) is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is QYXRUDNCXGHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-12-8-20-23(17(24)15(12)19)10-22-7-3-4-11(9-22)16-21-13-5-1-2-6-14(13)25-16/h1-2,5-6,8,11H,3-4,7,9-10H2.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 379.25 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 47028629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).