1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C21H17Cl2FN4O2 — CID 137297866

IUPAC1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29/h2-5,10-11,29H,1,6-9H2
InChIKeyTXSRXGRZSWMQFG-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.28
Rot. Bonds3

About 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297866) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297866
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29/h2-5,10-11,29H,1,6-9H2
InChIKeyTXSRXGRZSWMQFG-UHFFFAOYSA-N
XLogP4.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297866) is 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TXSRXGRZSWMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29/h2-5,10-11,29H,1,6-9H2.
What are the key properties of 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,7-dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).