2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one

C18H25N3O — CID 110188591

IUPAC2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
SMILESCCCc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O/c1-3-7-17-15-9-4-5-10-16(15)18(22)21(19-17)14-8-6-12-20(2)13-11-14/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3
InChIKeyCRHDNZBQARXONM-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.01
Rot. Bonds3

About 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one

2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one (PubChem CID 110188591) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one.

Molecular Properties

Compound Name2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
PubChem CID110188591
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
SMILESCCCc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O/c1-3-7-17-15-9-4-5-10-16(15)18(22)21(19-17)14-8-6-12-20(2)13-11-14/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3
InChIKeyCRHDNZBQARXONM-UHFFFAOYSA-N
XLogP3.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414
4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CID 167005630
2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
CID 110188609
2-(1-methylazepan-4-yl)-4-(quinolin-2-ylmethoxy)phthalazin-1-one
CID 110188928
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
CID 110188391
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
CID 71499508
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one?
The IUPAC name of 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one (CID 110188591) is 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one.
What is the SMILES notation for 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one?
The canonical SMILES for 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one is CCCc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one?
The InChIKey is CRHDNZBQARXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-7-17-15-9-4-5-10-16(15)18(22)21(19-17)14-8-6-12-20(2)13-11-14/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3.
What are the key properties of 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one?
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one has a molecular weight of 299.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one is sourced from PubChem (CID 110188591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).