1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C27H23ClFN5O2 — CID 137297913

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3cnccc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H23ClFN5O2/c1-3-24(36)33-9-11-34(12-10-33)27-18-14-21(28)19(25-22(29)5-4-6-23(25)35)13-17(18)26(31-32-27)20-15-30-8-7-16(20)2/h3-8,13-15,35H,1,9-12H2,2H3
InChIKeyMEPRJXZFJVKRDU-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.00
Rot. Bonds4

About 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297913) has the molecular formula C27H23ClFN5O2 and a molecular weight of 503.97 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297913
Molecular FormulaC27H23ClFN5O2
Molecular Weight503.97 g/mol
Exact Mass503.15
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3cnccc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H23ClFN5O2/c1-3-24(36)33-9-11-34(12-10-33)27-18-14-21(28)19(25-22(29)5-4-6-23(25)35)13-17(18)26(31-32-27)20-15-30-8-7-16(20)2/h3-8,13-15,35H,1,9-12H2,2H3
InChIKeyMEPRJXZFJVKRDU-UHFFFAOYSA-N
XLogP5.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 55.00
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-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297913) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-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-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3cnccc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MEPRJXZFJVKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-3-24(36)33-9-11-34(12-10-33)27-18-14-21(28)19(25-22(29)5-4-6-23(25)35)13-17(18)26(31-32-27)20-15-30-8-7-16(20)2/h3-8,13-15,35H,1,9-12H2,2H3.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 503.97 g/mol, XLogP of 5.00, 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-(4-methyl-3-pyridinyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).