2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one

C21H30N4O — CID 155346104

IUPAC2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
SMILESCNC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H30N4O/c1-22-16-9-7-8-14-24(15-16)20-18-12-5-6-13-19(18)21(26)25(23-20)17-10-3-2-4-11-17/h5-6,12-13,16-17,22H,2-4,7-11,14-15H2,1H3
InChIKeyJVJBIVNZTAKSRL-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.48
Rot. Bonds3

About 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one

2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one (PubChem CID 155346104) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
PubChem CID155346104
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
SMILESCNC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H30N4O/c1-22-16-9-7-8-14-24(15-16)20-18-12-5-6-13-19(18)21(26)25(23-20)17-10-3-2-4-11-17/h5-6,12-13,16-17,22H,2-4,7-11,14-15H2,1H3
InChIKeyJVJBIVNZTAKSRL-UHFFFAOYSA-N
XLogP3.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
CID 155345991
[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate
CID 175206828
2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine
CID 162517193
N-methyl-1-(4-methylphthalazin-1-yl)pyrrolidin-3-amine
CID 113282080
1-cyclopropyl-3-[3-(methylamino)piperidin-1-yl]pyrazin-2-one
CID 62929719
1-[4-(4-chlorophenyl)phthalazin-1-yl]-N-methylpiperidin-3-amine;ethane
CID 142337470
2-(3-cyclopentyl-4-oxophthalazin-1-yl)propanoic acid
CID 102538227
N-methyl-1-pyridin-3-ylazepan-3-amine
CID 10219904
(3R)-1-(3-chloroquinoxalin-2-yl)-N-methylpiperidin-3-amine
CID 97164747
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71779547
3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one?
The IUPAC name of 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one (CID 155346104) is 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one.
What is the SMILES notation for 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one?
The canonical SMILES for 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one is CNC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1.
What is the InChIKey of 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one?
The InChIKey is JVJBIVNZTAKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-22-16-9-7-8-14-24(15-16)20-18-12-5-6-13-19(18)21(26)25(23-20)17-10-3-2-4-11-17/h5-6,12-13,16-17,22H,2-4,7-11,14-15H2,1H3.
What are the key properties of 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one?
2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one is sourced from PubChem (CID 155346104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).