4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane

C24H33N3O — CID 90706844

IUPAC4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
SMILESCC.CC.O=c1[nH]nc(-c2ccc(N3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C20H21N3O.2C2H6/c24-20-18-8-4-3-7-17(18)19(21-22-20)15-9-11-16(12-10-15)23-13-5-1-2-6-14-23;2*1-2/h3-4,7-12H,1-2,5-6,13-14H2,(H,22,24);2*1-2H3
InChIKeyBBBJARIQUWKQOI-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.02
Rot. Bonds2

About 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane

4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane (PubChem CID 90706844) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
PubChem CID90706844
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
SMILESCC.CC.O=c1[nH]nc(-c2ccc(N3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C20H21N3O.2C2H6/c24-20-18-8-4-3-7-17(18)19(21-22-20)15-9-11-16(12-10-15)23-13-5-1-2-6-14-23;2*1-2/h3-4,7-12H,1-2,5-6,13-14H2,(H,22,24);2*1-2H3
InChIKeyBBBJARIQUWKQOI-UHFFFAOYSA-N
XLogP6.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
CID 11668429
3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 139544145
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-[4-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)phenyl]-2H-phthalazin-1-one
CID 139531359
N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 11633363
4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
CID 168638670
N-[5-methyl-3-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]cyclopropanecarboxamide
CID 42686470
6-oxo-3,4-diphenyl-N-(4-pyrrolidin-1-ylphenyl)-1H-pyridazine-5-carboxamide
CID 16832284
4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
CID 25271542
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648354

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane?
The IUPAC name of 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane (CID 90706844) is 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane.
What is the SMILES notation for 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane?
The canonical SMILES for 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane is CC.CC.O=c1[nH]nc(-c2ccc(N3CCCCCC3)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane?
The InChIKey is BBBJARIQUWKQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.2C2H6/c24-20-18-8-4-3-7-17(18)19(21-22-20)15-9-11-16(12-10-15)23-13-5-1-2-6-14-23;2*1-2/h3-4,7-12H,1-2,5-6,13-14H2,(H,22,24);2*1-2H3.
What are the key properties of 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane?
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane has a molecular weight of 379.55 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane is sourced from PubChem (CID 90706844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).