1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H24ClFN4O2 — CID 129227022

IUPAC1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(/C=C/C)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C25H24ClFN4O2/c1-4-7-16-22(23-19(27)8-6-9-20(23)33-3)18(26)14-17-24(16)28-15-29-25(17)31-12-10-30(11-13-31)21(32)5-2/h4-9,14-15H,2,10-13H2,1,3H3/b7-4+
InChIKeyLSEKXMSDXJLWRI-QPJJXVBHSA-N
MW466.94 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 129227022) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID129227022
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(/C=C/C)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C25H24ClFN4O2/c1-4-7-16-22(23-19(27)8-6-9-20(23)33-3)18(26)14-17-24(16)28-15-29-25(17)31-12-10-30(11-13-31)21(32)5-2/h4-9,14-15H,2,10-13H2,1,3H3/b7-4+
InChIKeyLSEKXMSDXJLWRI-QPJJXVBHSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.97
H-Bond Donors ≤ 50
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-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 129227022) is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(/C=C/C)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LSEKXMSDXJLWRI-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-4-7-16-22(23-19(27)8-6-9-20(23)33-3)18(26)14-17-24(16)28-15-29-25(17)31-12-10-30(11-13-31)21(32)5-2/h4-9,14-15H,2,10-13H2,1,3H3/b7-4+.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.94 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-8-[(E)-prop-1-enyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129227022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).