4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide

C19H19N3O2 — CID 9406737

IUPAC4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
SMILESCC[C@@H](CNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-2-13(14-8-4-3-5-9-14)12-20-19(24)17-15-10-6-7-11-16(15)18(23)22-21-17/h3-11,13H,2,12H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyROPQKFFATFXNBU-ZDUSSCGKSA-N
MW321.38 g/mol
LogP2.85
Rot. Bonds5

About 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide

4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide (PubChem CID 9406737) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
PubChem CID9406737
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
SMILESCC[C@@H](CNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-2-13(14-8-4-3-5-9-14)12-20-19(24)17-15-10-6-7-11-16(15)18(23)22-21-17/h3-11,13H,2,12H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyROPQKFFATFXNBU-ZDUSSCGKSA-N
XLogP2.85
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylbutyl)-1H-indazole-3-carboxamide
CID 42888594
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid
CID 138041211
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
4-oxo-3-phenyl-N-[(2S)-2-phenylbutyl]phthalazine-1-carboxamide
CID 27862617
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29479645
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide (CID 9406737) is 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide is CC[C@@H](CNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide?
The InChIKey is ROPQKFFATFXNBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-2-13(14-8-4-3-5-9-14)12-20-19(24)17-15-10-6-7-11-16(15)18(23)22-21-17/h3-11,13H,2,12H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide?
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).