N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

C17H14FN3O2 — CID 17441646

IUPACN-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c1-10(11-6-8-12(18)9-7-11)19-17(23)15-13-4-2-3-5-14(13)16(22)21-20-15/h2-10H,1H3,(H,19,23)(H,21,22)
InChIKeyHLDWHDTVSJHTPE-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.55
Rot. Bonds3

About N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 17441646) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID17441646
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c1-10(11-6-8-12(18)9-7-11)19-17(23)15-13-4-2-3-5-14(13)16(22)21-20-15/h2-10H,1H3,(H,19,23)(H,21,22)
InChIKeyHLDWHDTVSJHTPE-UHFFFAOYSA-N
XLogP2.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide
CID 62843922
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 42907042
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 4799558
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-(4-fluoro-2-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18076741
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29479645
methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 17441646) is N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is HLDWHDTVSJHTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-10(11-6-8-12(18)9-7-11)19-17(23)15-13-4-2-3-5-14(13)16(22)21-20-15/h2-10H,1H3,(H,19,23)(H,21,22).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 311.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 17441646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).