2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one

C21H28N4O2 — CID 35870028

IUPAC2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one
SMILESO=C(C1CCN(Cn2ncc3ccccc3c2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O2/c26-20(24-11-5-1-2-6-12-24)17-9-13-23(14-10-17)16-25-21(27)19-8-4-3-7-18(19)15-22-25/h3-4,7-8,15,17H,1-2,5-6,9-14,16H2
InChIKeyKQBGVOFPJSVNFL-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.47
Rot. Bonds3

About 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one

2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one (PubChem CID 35870028) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one
PubChem CID35870028
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one
SMILESO=C(C1CCN(Cn2ncc3ccccc3c2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O2/c26-20(24-11-5-1-2-6-12-24)17-9-13-23(14-10-17)16-25-21(27)19-8-4-3-7-18(19)15-22-25/h3-4,7-8,15,17H,1-2,5-6,9-14,16H2
InChIKeyKQBGVOFPJSVNFL-UHFFFAOYSA-N
XLogP2.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one (CID 35870028) is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one is O=C(C1CCN(Cn2ncc3ccccc3c2=O)CC1)N1CCCCCC1.
What is the InChIKey of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one?
The InChIKey is KQBGVOFPJSVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20(24-11-5-1-2-6-12-24)17-9-13-23(14-10-17)16-25-21(27)19-8-4-3-7-18(19)15-22-25/h3-4,7-8,15,17H,1-2,5-6,9-14,16H2.
What are the key properties of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one?
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 35870028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).