(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

C24H23ClFN5O2 — CID 155682630

IUPAC(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
SMILESCN(C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21)C1CC1
InChIInChI=1S/C24H23ClFN5O2/c1-30(16-5-6-16)10-2-3-21(32)31-11-12-33-23-20(31)9-8-19-22(23)24(28-14-27-19)29-15-4-7-18(26)17(25)13-15/h2-4,7-9,13-14,16H,5-6,10-12H2,1H3,(H,27,28,29)/b3-2+
InChIKeyWMPHONNQTIWEFL-NSCUHMNNSA-N
MW467.93 g/mol
LogP4.54
Rot. Bonds6

About (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

(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 (PubChem CID 155682630) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155682630
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name(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
SMILESCN(C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21)C1CC1
InChIInChI=1S/C24H23ClFN5O2/c1-30(16-5-6-16)10-2-3-21(32)31-11-12-33-23-20(31)9-8-19-22(23)24(28-14-27-19)29-15-4-7-18(26)17(25)13-15/h2-4,7-9,13-14,16H,5-6,10-12H2,1H3,(H,27,28,29)/b3-2+
InChIKeyWMPHONNQTIWEFL-NSCUHMNNSA-N
XLogP4.54
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
CID 155682617
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 156693106
(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755956
(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
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one
CID 156693103
(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 139474456
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
CID 155682701
1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682697
1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155756009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21)C1CC1.
What is the InChIKey of (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?
The InChIKey is WMPHONNQTIWEFL-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-30(16-5-6-16)10-2-3-21(32)31-11-12-33-23-20(31)9-8-19-22(23)24(28-14-27-19)29-15-4-7-18(26)17(25)13-15/h2-4,7-9,13-14,16H,5-6,10-12H2,1H3,(H,27,28,29)/b3-2+.
What are the key properties of (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?
(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 has a molecular weight of 467.93 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).