2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one

C18H15ClN2O3 — CID 71899954

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H15ClN2O3/c19-15-8-12(9-16-17(15)24-7-3-6-23-16)11-21-18(22)14-5-2-1-4-13(14)10-20-21/h1-2,4-5,8-10H,3,6-7,11H2
InChIKeyGUTHSIOXYAELJD-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.26
Rot. Bonds2

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one (PubChem CID 71899954) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one
PubChem CID71899954
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H15ClN2O3/c19-15-8-12(9-16-17(15)24-7-3-6-23-16)11-21-18(22)14-5-2-1-4-13(14)10-20-21/h1-2,4-5,8-10H,3,6-7,11H2
InChIKeyGUTHSIOXYAELJD-UHFFFAOYSA-N
XLogP3.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one (CID 71899954) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one?
The InChIKey is GUTHSIOXYAELJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-15-8-12(9-16-17(15)24-7-3-6-23-16)11-21-18(22)14-5-2-1-4-13(14)10-20-21/h1-2,4-5,8-10H,3,6-7,11H2.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one has a molecular weight of 342.78 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 71899954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).