3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one

C23H24N4O4 — CID 14713870

IUPAC3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one
SMILESCOc1cc2cnnc(N3CCC(N4Cc5ccccc5OC4=O)CC3)c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-29-20-11-16-13-24-25-22(18(16)12-21(20)30-2)26-9-7-17(8-10-26)27-14-15-5-3-4-6-19(15)31-23(27)28/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyAZRIVHISBYCXDO-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.63
Rot. Bonds4

About 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one

3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one (PubChem CID 14713870) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one
PubChem CID14713870
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one
SMILESCOc1cc2cnnc(N3CCC(N4Cc5ccccc5OC4=O)CC3)c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-29-20-11-16-13-24-25-22(18(16)12-21(20)30-2)26-9-7-17(8-10-26)27-14-15-5-3-4-6-19(15)31-23(27)28/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyAZRIVHISBYCXDO-UHFFFAOYSA-N
XLogP3.63
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one (CID 14713870) is 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one is COc1cc2cnnc(N3CCC(N4Cc5ccccc5OC4=O)CC3)c2cc1OC.
What is the InChIKey of 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one?
The InChIKey is AZRIVHISBYCXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-29-20-11-16-13-24-25-22(18(16)12-21(20)30-2)26-9-7-17(8-10-26)27-14-15-5-3-4-6-19(15)31-23(27)28/h3-6,11-13,17H,7-10,14H2,1-2H3.
What are the key properties of 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one?
3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one has a molecular weight of 420.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 14713870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).