4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one

C24H29N3O2 — CID 56665358

IUPAC4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H29N3O2/c1-26-24(28)22-10-5-4-9-21(22)23(25-26)19-11-13-20(14-12-19)29-18-8-17-27-15-6-2-3-7-16-27/h4-5,9-14H,2-3,6-8,15-18H2,1H3
InChIKeyOMWHONXOKQTOHL-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.25
Rot. Bonds6

About 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one

4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one (PubChem CID 56665358) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one
PubChem CID56665358
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H29N3O2/c1-26-24(28)22-10-5-4-9-21(22)23(25-26)19-11-13-20(14-12-19)29-18-8-17-27-15-6-2-3-7-16-27/h4-5,9-14H,2-3,6-8,15-18H2,1H3
InChIKeyOMWHONXOKQTOHL-UHFFFAOYSA-N
XLogP4.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Gsk-1004723
CID 17747460
2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803482
2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803483
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 24803638
2-({(2R)-1-[4-(4-{[3-(Hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-4-[(4-hydroxyphenyl)methyl]-1(2H)-phthalazinone
CID 24803639
4-[(4-Chlorophenyl)methyl]-2-{1-[3-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)propyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803798
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
2-Methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
CID 56665357
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56668789
[3-(2-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 2953068
[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 6737699

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one (CID 56665358) is 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one is Cn1nc(-c2ccc(OCCCN3CCCCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one?
The InChIKey is OMWHONXOKQTOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-26-24(28)22-10-5-4-9-21(22)23(25-26)19-11-13-20(14-12-19)29-18-8-17-27-15-6-2-3-7-16-27/h4-5,9-14H,2-3,6-8,15-18H2,1H3.
What are the key properties of 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one?
4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 56665358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).