(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H16ClN3O3 — CID 9451311

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-13-9-12(10-14-16(13)24-11-23-14)17(22)21-7-5-20(6-8-21)15-3-1-2-4-19-15/h1-4,9-10H,5-8,11H2
InChIKeyYDNBHUKPFQXIKF-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.43
Rot. Bonds2

About (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 9451311) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID9451311
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-13-9-12(10-14-16(13)24-11-23-14)17(22)21-7-5-20(6-8-21)15-3-1-2-4-19-15/h1-4,9-10H,5-8,11H2
InChIKeyYDNBHUKPFQXIKF-UHFFFAOYSA-N
XLogP2.43
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 9451311) is (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is YDNBHUKPFQXIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-13-9-12(10-14-16(13)24-11-23-14)17(22)21-7-5-20(6-8-21)15-3-1-2-4-19-15/h1-4,9-10H,5-8,11H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 345.79 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).