1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C22H20ClFN4O3 — CID 137297868

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClFN4O3/c1-3-19(30)27-7-9-28(10-8-27)21-13-12-16(23)15(11-14(13)22(31-2)26-25-21)20-17(24)5-4-6-18(20)29/h3-6,11-12,29H,1,7-10H2,2H3
InChIKeyHUMUPWAOVDMURU-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297868) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297868
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClFN4O3/c1-3-19(30)27-7-9-28(10-8-27)21-13-12-16(23)15(11-14(13)22(31-2)26-25-21)20-17(24)5-4-6-18(20)29/h3-6,11-12,29H,1,7-10H2,2H3
InChIKeyHUMUPWAOVDMURU-UHFFFAOYSA-N
XLogP3.64
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297868) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HUMUPWAOVDMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-3-19(30)27-7-9-28(10-8-27)21-13-12-16(23)15(11-14(13)22(31-2)26-25-21)20-17(24)5-4-6-18(20)29/h3-6,11-12,29H,1,7-10H2,2H3.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 442.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).