(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one

C21H19ClFN3O2 — CID 157375772

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C21H19ClFN3O2/c1-3-4-5-15(27)8-13-9-16-19(11-20(13)28-2)24-12-25-21(16)26-14-6-7-18(23)17(22)10-14/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,26)/b5-4+
InChIKeyBQIFNLVXXFDDEQ-SNAWJCMRSA-N
MW399.85 g/mol
LogP5.25
Rot. Bonds7

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one (PubChem CID 157375772) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
PubChem CID157375772
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C21H19ClFN3O2/c1-3-4-5-15(27)8-13-9-16-19(11-20(13)28-2)24-12-25-21(16)26-14-6-7-18(23)17(22)10-14/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,26)/b5-4+
InChIKeyBQIFNLVXXFDDEQ-SNAWJCMRSA-N
XLogP5.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 158496944
(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 167578570
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one
CID 159800164
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one
CID 159857876
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one
CID 167578571
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 148648061
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one (CID 157375772) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one is CC/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one?
The InChIKey is BQIFNLVXXFDDEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-3-4-5-15(27)8-13-9-16-19(11-20(13)28-2)24-12-25-21(16)26-14-6-7-18(23)17(22)10-14/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,26)/b5-4+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one has a molecular weight of 399.85 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one is sourced from PubChem (CID 157375772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).