1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H19ClF2N4O3 — CID 146251014

IUPAC1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Cl)c(-c4c(O)cccc4F)c(F)c(OC)c23)CC1
InChIInChI=1S/C22H19ClF2N4O3/c1-3-14(31)28-7-9-29(10-8-28)22-17-20(26-11-27-22)18(23)16(19(25)21(17)32-2)15-12(24)5-4-6-13(15)30/h3-6,11,30H,1,7-10H2,2H3
InChIKeyXCVOLMUWCYONSF-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.78
Rot. Bonds4

About 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146251014) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146251014
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Cl)c(-c4c(O)cccc4F)c(F)c(OC)c23)CC1
InChIInChI=1S/C22H19ClF2N4O3/c1-3-14(31)28-7-9-29(10-8-28)22-17-20(26-11-27-22)18(23)16(19(25)21(17)32-2)15-12(24)5-4-6-13(15)30/h3-6,11,30H,1,7-10H2,2H3
InChIKeyXCVOLMUWCYONSF-UHFFFAOYSA-N
XLogP3.78
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.78
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-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146251014) is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Cl)c(-c4c(O)cccc4F)c(F)c(OC)c23)CC1.
What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XCVOLMUWCYONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-3-14(31)28-7-9-29(10-8-28)22-17-20(26-11-27-22)18(23)16(19(25)21(17)32-2)15-12(24)5-4-6-13(15)30/h3-6,11,30H,1,7-10H2,2H3.
What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 460.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-5-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146251014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).