4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C14H21N3O — CID 10214596

IUPAC4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCN2CCC2)c2c1CCCC2
InChIInChI=1S/C14H21N3O/c18-14-12-6-2-1-5-11(12)13(15-16-14)7-3-8-17-9-4-10-17/h1-10H2,(H,16,18)
InChIKeyWBSSUNORFRYWLY-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.29
Rot. Bonds4

About 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 10214596) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID10214596
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCN2CCC2)c2c1CCCC2
InChIInChI=1S/C14H21N3O/c18-14-12-6-2-1-5-11(12)13(15-16-14)7-3-8-17-9-4-10-17/h1-10H2,(H,16,18)
InChIKeyWBSSUNORFRYWLY-UHFFFAOYSA-N
XLogP1.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 10214596) is 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(CCCN2CCC2)c2c1CCCC2.
What is the InChIKey of 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is WBSSUNORFRYWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c18-14-12-6-2-1-5-11(12)13(15-16-14)7-3-8-17-9-4-10-17/h1-10H2,(H,16,18).
What are the key properties of 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 10214596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).