4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one

C21H21N3O2 — CID 95330584

IUPAC4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
SMILESCCC[C@@H]1c2ccccc2CCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O2/c1-2-7-18-15-9-4-3-8-14(15)12-13-24(18)21(26)19-16-10-5-6-11-17(16)20(25)23-22-19/h3-6,8-11,18H,2,7,12-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyOORGOECNORPUGB-GOSISDBHSA-N
MW347.42 g/mol
LogP3.46
Rot. Bonds3

About 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one

4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one (PubChem CID 95330584) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
PubChem CID95330584
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
SMILESCCC[C@@H]1c2ccccc2CCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O2/c1-2-7-18-15-9-4-3-8-14(15)12-13-24(18)21(26)19-16-10-5-6-11-17(16)20(25)23-22-19/h3-6,8-11,18H,2,7,12-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyOORGOECNORPUGB-GOSISDBHSA-N
XLogP3.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one (CID 95330584) is 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one is CCC[C@@H]1c2ccccc2CCN1C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
The InChIKey is OORGOECNORPUGB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-7-18-15-9-4-3-8-14(15)12-13-24(18)21(26)19-16-10-5-6-11-17(16)20(25)23-22-19/h3-6,8-11,18H,2,7,12-13H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one?
4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 95330584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).