1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C27H21ClF2N4O3 — CID 137288873

IUPAC1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Oc3ccccc3)c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H21ClF2N4O3/c1-2-21(36)33-11-13-34(14-12-33)26-17-15-18(28)23(24-19(29)9-6-10-20(24)35)25(30)22(17)27(32-31-26)37-16-7-4-3-5-8-16/h2-10,15,35H,1,11-14H2
InChIKeyOWIORHIFVHZDSM-UHFFFAOYSA-N
MW522.94 g/mol
LogP5.56
Rot. Bonds5

About 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137288873) has the molecular formula C27H21ClF2N4O3 and a molecular weight of 522.94 g/mol. Its IUPAC name is 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137288873
Molecular FormulaC27H21ClF2N4O3
Molecular Weight522.94 g/mol
Exact Mass522.13
IUPAC Name1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Oc3ccccc3)c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H21ClF2N4O3/c1-2-21(36)33-11-13-34(14-12-33)26-17-15-18(28)23(24-19(29)9-6-10-20(24)35)25(30)22(17)27(32-31-26)37-16-7-4-3-5-8-16/h2-10,15,35H,1,11-14H2
InChIKeyOWIORHIFVHZDSM-UHFFFAOYSA-N
XLogP5.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.56
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-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(Oc3ccccc3)c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OWIORHIFVHZDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3/c1-2-21(36)33-11-13-34(14-12-33)26-17-15-18(28)23(24-19(29)9-6-10-20(24)35)25(30)22(17)27(32-31-26)37-16-7-4-3-5-8-16/h2-10,15,35H,1,11-14H2.
What are the key properties of 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 522.94 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137288873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).