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

C21H17ClF2N4O2 — CID 118010320

IUPAC1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(O)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF2N4O2/c1-2-17(29)27-5-7-28(8-6-27)21-14-10-15(22)18(20(30)19(14)25-11-26-21)13-4-3-12(23)9-16(13)24/h2-4,9-11,30H,1,5-8H2
InChIKeyZQCRLVOLDJTCNL-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.77
Rot. Bonds3

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

1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010320) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118010320
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(O)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF2N4O2/c1-2-17(29)27-5-7-28(8-6-27)21-14-10-15(22)18(20(30)19(14)25-11-26-21)13-4-3-12(23)9-16(13)24/h2-4,9-11,30H,1,5-8H2
InChIKeyZQCRLVOLDJTCNL-UHFFFAOYSA-N
XLogP3.77
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118010320) is 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-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-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(O)c(-c4ccc(F)cc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZQCRLVOLDJTCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-2-17(29)27-5-7-28(8-6-27)21-14-10-15(22)18(20(30)19(14)25-11-26-21)13-4-3-12(23)9-16(13)24/h2-4,9-11,30H,1,5-8H2.
What are the key properties of 1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.84 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 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-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).