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

C24H24ClF2N4O3P — CID 137082275

IUPAC1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CP(C)(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N4O3P/c1-4-19(33)30-8-10-31(11-9-30)24-14-12-15(25)20(21-16(26)6-5-7-17(21)32)22(27)23(14)28-18(29-24)13-35(2,3)34/h4-7,12,32H,1,8-11,13H2,2-3H3
InChIKeyWNBJADZNHHBMDL-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.89
Rot. Bonds5

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

1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082275) has the molecular formula C24H24ClF2N4O3P and a molecular weight of 520.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082275
Molecular FormulaC24H24ClF2N4O3P
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CP(C)(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N4O3P/c1-4-19(33)30-8-10-31(11-9-30)24-14-12-15(25)20(21-16(26)6-5-7-17(21)32)22(27)23(14)28-18(29-24)13-35(2,3)34/h4-7,12,32H,1,8-11,13H2,2-3H3
InChIKeyWNBJADZNHHBMDL-UHFFFAOYSA-N
XLogP4.89
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082275) is 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CP(C)(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WNBJADZNHHBMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N4O3P/c1-4-19(33)30-8-10-31(11-9-30)24-14-12-15(25)20(21-16(26)6-5-7-17(21)32)22(27)23(14)28-18(29-24)13-35(2,3)34/h4-7,12,32H,1,8-11,13H2,2-3H3.
What are the key properties of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).