4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

C25H21N3O2 — CID 118556511

IUPAC4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCCc2ccccc21
InChIInChI=1S/C25H21N3O2/c29-23(28-15-5-7-18-6-1-4-10-22(18)28)16-17-11-13-19(14-12-17)24-20-8-2-3-9-21(20)25(30)27-26-24/h1-4,6,8-14H,5,7,15-16H2,(H,27,30)
InChIKeySLUIREGPPRISKC-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.11
Rot. Bonds3

About 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 118556511) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID118556511
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCCc2ccccc21
InChIInChI=1S/C25H21N3O2/c29-23(28-15-5-7-18-6-1-4-10-22(18)28)16-17-11-13-19(14-12-17)24-20-8-2-3-9-21(20)25(30)27-26-24/h1-4,6,8-14H,5,7,15-16H2,(H,27,30)
InChIKeySLUIREGPPRISKC-UHFFFAOYSA-N
XLogP4.11
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 118556511) is 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCCc2ccccc21.
What is the InChIKey of 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is SLUIREGPPRISKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-23(28-15-5-7-18-6-1-4-10-22(18)28)16-17-11-13-19(14-12-17)24-20-8-2-3-9-21(20)25(30)27-26-24/h1-4,6,8-14H,5,7,15-16H2,(H,27,30).
What are the key properties of 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118556511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).