4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one

C15H18N4O — CID 11687651

IUPAC4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NC2CC3CCC(C2)N3)c2ccccc12
InChIInChI=1S/C15H18N4O/c20-15-13-4-2-1-3-12(13)14(18-19-15)17-11-7-9-5-6-10(8-11)16-9/h1-4,9-11,16H,5-8H2,(H,17,18)(H,19,20)
InChIKeyZWYXFECAROKRJT-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.62
Rot. Bonds2

About 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one

4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one (PubChem CID 11687651) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one
PubChem CID11687651
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NC2CC3CCC(C2)N3)c2ccccc12
InChIInChI=1S/C15H18N4O/c20-15-13-4-2-1-3-12(13)14(18-19-15)17-11-7-9-5-6-10(8-11)16-9/h1-4,9-11,16H,5-8H2,(H,17,18)(H,19,20)
InChIKeyZWYXFECAROKRJT-UHFFFAOYSA-N
XLogP1.62
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one (CID 11687651) is 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one is O=c1[nH]nc(NC2CC3CCC(C2)N3)c2ccccc12.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one?
The InChIKey is ZWYXFECAROKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-15-13-4-2-1-3-12(13)14(18-19-15)17-11-7-9-5-6-10(8-11)16-9/h1-4,9-11,16H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one?
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one has a molecular weight of 270.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2H-phthalazin-1-one is sourced from PubChem (CID 11687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).