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

C24H24ClF2N4O3P — CID 122602058

IUPAC1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(P(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N4O3P/c1-5-18(32)30-9-11-31(12-10-30)23-14-13-15(25)19(20-16(26)7-6-8-17(20)34-2)21(27)22(14)28-24(29-23)35(3,4)33/h5-8,13H,1,9-12H2,2-4H3
InChIKeyXVAXXRWQTRIWFB-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.32
Rot. Bonds5

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

1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602058) has the molecular formula C24H24ClF2N4O3P and a molecular weight of 520.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122602058
Molecular FormulaC24H24ClF2N4O3P
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(P(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N4O3P/c1-5-18(32)30-9-11-31(12-10-30)23-14-13-15(25)19(20-16(26)7-6-8-17(20)34-2)21(27)22(14)28-24(29-23)35(3,4)33/h5-8,13H,1,9-12H2,2-4H3
InChIKeyXVAXXRWQTRIWFB-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.32
H-Bond Donors ≤ 50
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-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602058) is 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(P(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XVAXXRWQTRIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N4O3P/c1-5-18(32)30-9-11-31(12-10-30)23-14-13-15(25)19(20-16(26)7-6-8-17(20)34-2)21(27)22(14)28-24(29-23)35(3,4)33/h5-8,13H,1,9-12H2,2-4H3.
What are the key properties of 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.90 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).