1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine

C20H21FN4 — CID 58379014

IUPAC1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESCC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1
InChIInChI=1S/C20H21FN4/c1-2-16-13-25(12-11-22-16)20-18-6-4-3-5-17(18)19(23-24-20)14-7-9-15(21)10-8-14/h3-10,16,22H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyKELLVGMPLXJYJN-INIZCTEOSA-N
MW336.41 g/mol
LogP3.62
Rot. Bonds3

About 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine

1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine (PubChem CID 58379014) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine.

Molecular Properties

Compound Name1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
PubChem CID58379014
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESCC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1
InChIInChI=1S/C20H21FN4/c1-2-16-13-25(12-11-22-16)20-18-6-4-3-5-17(18)19(23-24-20)14-7-9-15(21)10-8-14/h3-10,16,22H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyKELLVGMPLXJYJN-INIZCTEOSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3,5-difluoro-2-pyridinyl)-3-ethylpiperazine
CID 144656704
3-ethyl-1-(2-fluorophenyl)piperazine
CID 64924612
1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
CID 58379034
1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379047
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
CID 174622475
2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 167849231
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 58996610
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949
1-chloro-4-(3-methylpiperazin-1-yl)phthalazine
CID 76610680
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The IUPAC name of 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine (CID 58379014) is 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine.
What is the SMILES notation for 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The canonical SMILES for 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine is CC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1.
What is the InChIKey of 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The InChIKey is KELLVGMPLXJYJN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN4/c1-2-16-13-25(12-11-22-16)20-18-6-4-3-5-17(18)19(23-24-20)14-7-9-15(21)10-8-14/h3-10,16,22H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine has a molecular weight of 336.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine is sourced from PubChem (CID 58379014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).