1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H19ClF2N4O2 — CID 118010708

IUPAC1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(OC)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF2N4O2/c1-3-18(30)28-6-8-29(9-7-28)22-15-11-16(23)19(14-5-4-13(24)10-17(14)25)21(31-2)20(15)26-12-27-22/h3-5,10-12H,1,6-9H2,2H3
InChIKeyFOGZYJMDTLIWMK-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010708) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118010708
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(OC)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF2N4O2/c1-3-18(30)28-6-8-29(9-7-28)22-15-11-16(23)19(14-5-4-13(24)10-17(14)25)21(31-2)20(15)26-12-27-22/h3-5,10-12H,1,6-9H2,2H3
InChIKeyFOGZYJMDTLIWMK-UHFFFAOYSA-N
XLogP4.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.07
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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Related Compounds

Ars-1620
CID 137003167
US11236068, Example 40
CID 146625170
US11236068, Example 97
CID 146625201
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
US11236068, Example 6
CID 146625019
5-Chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline
CID 58763010
[6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazolin-8-yl] carbamate
CID 117641456
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255
6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-ylquinazoline
CID 118010270
1-(4-(6-Chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010291
2-Tert-butyl-4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010305

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010708) is 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(OC)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FOGZYJMDTLIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-3-18(30)28-6-8-29(9-7-28)22-15-11-16(23)19(14-5-4-13(24)10-17(14)25)21(31-2)20(15)26-12-27-22/h3-5,10-12H,1,6-9H2,2H3.
What are the key properties of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.87 g/mol, XLogP of 4.07, 4 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-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).