7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H24N6O — CID 155955238

IUPAC7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(c1nnc(N3CCCCCC3)c3ccccc13)C2
InChIInChI=1S/C21H24N6O/c28-21-17-9-12-27(13-18(17)22-14-23-21)20-16-8-4-3-7-15(16)19(24-25-20)26-10-5-1-2-6-11-26/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,22,23,28)
InChIKeyHCPYQAYPEFSHQV-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.66
Rot. Bonds2

About 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 155955238) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID155955238
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CCN(c1nnc(N3CCCCCC3)c3ccccc13)C2
InChIInChI=1S/C21H24N6O/c28-21-17-9-12-27(13-18(17)22-14-23-21)20-16-8-4-3-7-15(16)19(24-25-20)26-10-5-1-2-6-11-26/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,22,23,28)
InChIKeyHCPYQAYPEFSHQV-UHFFFAOYSA-N
XLogP2.66
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 155955238) is 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1CCN(c1nnc(N3CCCCCC3)c3ccccc13)C2.
What is the InChIKey of 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HCPYQAYPEFSHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c28-21-17-9-12-27(13-18(17)22-14-23-21)20-16-8-4-3-7-15(16)19(24-25-20)26-10-5-1-2-6-11-26/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,22,23,28).
What are the key properties of 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 376.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azepan-1-yl)phthalazin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155955238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).