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

C22H21FN4O2 — CID 137150337

IUPAC1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C)cc23)CC1
InChIInChI=1S/C22H21FN4O2/c1-3-21(29)27-9-7-26(8-10-27)19-13-24-25-18-12-15(14(2)11-16(18)19)22-17(23)5-4-6-20(22)28/h3-6,11-13,28H,1,7-10H2,2H3
InChIKeyYRLXUGBULXPIOD-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.28
Rot. Bonds3

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

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137150337) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137150337
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C)cc23)CC1
InChIInChI=1S/C22H21FN4O2/c1-3-21(29)27-9-7-26(8-10-27)19-13-24-25-18-12-15(14(2)11-16(18)19)22-17(23)5-4-6-20(22)28/h3-6,11-13,28H,1,7-10H2,2H3
InChIKeyYRLXUGBULXPIOD-UHFFFAOYSA-N
XLogP3.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.28
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-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137150337) is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YRLXUGBULXPIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-3-21(29)27-9-7-26(8-10-27)19-13-24-25-18-12-15(14(2)11-16(18)19)22-17(23)5-4-6-20(22)28/h3-6,11-13,28H,1,7-10H2,2H3.
What are the key properties of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 392.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137150337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).