(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one

C24H22BrClFN3O4 — CID 161374504

IUPAC(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
SMILESO=C(/C=C/CBr)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1COCCO1
InChIInChI=1S/C24H22BrClFN3O4/c25-5-1-2-17(31)8-15-9-19-22(11-23(15)34-13-18-12-32-6-7-33-18)28-14-29-24(19)30-16-3-4-21(27)20(26)10-16/h1-4,9-11,14,18H,5-8,12-13H2,(H,28,29,30)/b2-1+/t18-/m0/s1
InChIKeyVQWYIFGLHZQJJF-KROLTMCQSA-N
MW550.81 g/mol
LogP5.02
Rot. Bonds9

About (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one

(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 161374504) has the molecular formula C24H22BrClFN3O4 and a molecular weight of 550.81 g/mol. Its IUPAC name is (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
PubChem CID161374504
Molecular FormulaC24H22BrClFN3O4
Molecular Weight550.81 g/mol
Exact Mass549.05
IUPAC Name(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
SMILESO=C(/C=C/CBr)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1COCCO1
InChIInChI=1S/C24H22BrClFN3O4/c25-5-1-2-17(31)8-15-9-19-22(11-23(15)34-13-18-12-32-6-7-33-18)28-14-29-24(19)30-16-3-4-21(27)20(26)10-16/h1-4,9-11,14,18H,5-8,12-13H2,(H,28,29,30)/b2-1+/t18-/m0/s1
InChIKeyVQWYIFGLHZQJJF-KROLTMCQSA-N
XLogP5.02
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one with MolForge

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Related Compounds

(E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide
CID 146412034
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
CID 160822255
(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
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one
CID 159609261
(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-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one
CID 153257753
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
(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)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 167578570
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857

Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one (CID 161374504) is (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one is O=C(/C=C/CBr)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1COCCO1.
What is the InChIKey of (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The InChIKey is VQWYIFGLHZQJJF-KROLTMCQSA-N. The full InChI is InChI=1S/C24H22BrClFN3O4/c25-5-1-2-17(31)8-15-9-19-22(11-23(15)34-13-18-12-32-6-7-33-18)28-14-29-24(19)30-16-3-4-21(27)20(26)10-16/h1-4,9-11,14,18H,5-8,12-13H2,(H,28,29,30)/b2-1+/t18-/m0/s1.
What are the key properties of (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 550.81 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 161374504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).