4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one

C20H20BrN3O — CID 11668429

IUPAC4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c(Br)c2)c2ccccc12
InChIInChI=1S/C20H20BrN3O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,23,25)
InChIKeyQGCRFKSFESMVJU-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.73
Rot. Bonds2

About 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one

4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one (PubChem CID 11668429) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
PubChem CID11668429
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c(Br)c2)c2ccccc12
InChIInChI=1S/C20H20BrN3O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,23,25)
InChIKeyQGCRFKSFESMVJU-UHFFFAOYSA-N
XLogP4.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one (CID 11668429) is 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(N3CCCCCC3)c(Br)c2)c2ccccc12.
What is the InChIKey of 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one?
The InChIKey is QGCRFKSFESMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,23,25).
What are the key properties of 4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one?
4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one has a molecular weight of 398.30 g/mol, XLogP of 4.73, 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)-3-bromophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 11668429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).