(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one

C25H18ClFN4O2 — CID 71585563

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C25H18ClFN4O2/c26-19-12-17(7-8-20(19)27)30-25-18-13-22-23(14-21(18)28-15-29-25)33-11-10-31(22)24(32)9-6-16-4-2-1-3-5-16/h1-9,12-15H,10-11H2,(H,28,29,30)/b9-6+
InChIKeyFGZVEHISQKABHB-RMKNXTFCSA-N
MW460.90 g/mol
LogP5.60
Rot. Bonds4

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 71585563) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one
PubChem CID71585563
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C25H18ClFN4O2/c26-19-12-17(7-8-20(19)27)30-25-18-13-22-23(14-21(18)28-15-29-25)33-11-10-31(22)24(32)9-6-16-4-2-1-3-5-16/h1-9,12-15H,10-11H2,(H,28,29,30)/b9-6+
InChIKeyFGZVEHISQKABHB-RMKNXTFCSA-N
XLogP5.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.60
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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Related Compounds

1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 78122170
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
(E)-1-[10-(3-chloro-4-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 155682630
4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
CID 123297823
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 123700033
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(3-chloro-4-fluorophenyl)-6-phenylselanylquinazolin-4-amine
CID 88532585
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one (CID 71585563) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one?
The InChIKey is FGZVEHISQKABHB-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c26-19-12-17(7-8-20(19)27)30-25-18-13-22-23(14-21(18)28-15-29-25)33-11-10-31(22)24(32)9-6-16-4-2-1-3-5-16/h1-9,12-15H,10-11H2,(H,28,29,30)/b9-6+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 460.90 g/mol, XLogP of 5.60, 4 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)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71585563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).