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

C27H22ClFN4O2 — CID 137297909

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H22ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h2-10,15-16,34H,1,11-14H2
InChIKeySNJZDRXIGDSRER-UHFFFAOYSA-N
MW488.95 g/mol
LogP5.30
Rot. Bonds4

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

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297909) has the molecular formula C27H22ClFN4O2 and a molecular weight of 488.95 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297909
Molecular FormulaC27H22ClFN4O2
Molecular Weight488.95 g/mol
Exact Mass488.14
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H22ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h2-10,15-16,34H,1,11-14H2
InChIKeySNJZDRXIGDSRER-UHFFFAOYSA-N
XLogP5.30
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.30
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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Related Compounds

1-[4-[7-Chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297890
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297869
1-[4-[7-Chloro-4-(2-cyclopropylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297899
1-[4-[7-Chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297914
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297923
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]propan-1-one
CID 145946108
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 145714264
1-[4-[7-Chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137288873
2-(7-Chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
CID 137293207
1-[4-[4,7-Dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297866
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-methoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297909) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-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-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SNJZDRXIGDSRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h2-10,15-16,34H,1,11-14H2.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 488.95 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).