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

C24H23ClFN5O3 — CID 73354112

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C24H23ClFN5O3/c25-18-12-16(3-4-19(18)26)29-24-17-13-21-22(14-20(17)27-15-28-24)34-11-8-31(21)23(32)2-1-5-30-6-9-33-10-7-30/h1-4,12-15H,5-11H2,(H,27,28,29)/b2-1+
InChIKeyJWMBDFBXVNJSMO-OWOJBTEDSA-N
MW483.93 g/mol
LogP3.78
Rot. Bonds5

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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 73354112) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-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]-4-morpholin-4-ylbut-2-en-1-one
PubChem CID73354112
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C24H23ClFN5O3/c25-18-12-16(3-4-19(18)26)29-24-17-13-21-22(14-20(17)27-15-28-24)34-11-8-31(21)23(32)2-1-5-30-6-9-33-10-7-30/h1-4,12-15H,5-11H2,(H,27,28,29)/b2-1+
InChIKeyJWMBDFBXVNJSMO-OWOJBTEDSA-N
XLogP3.78
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one with MolForge

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Related Compounds

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CID 156414
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CID 25127713
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CID 70693519

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]-4-morpholin-4-ylbut-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]-4-morpholin-4-ylbut-2-en-1-one (CID 73354112) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-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]-4-morpholin-4-ylbut-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]-4-morpholin-4-ylbut-2-en-1-one is O=C(/C=C/CN1CCOCC1)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]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is JWMBDFBXVNJSMO-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c25-18-12-16(3-4-19(18)26)29-24-17-13-21-22(14-20(17)27-15-28-24)34-11-8-31(21)23(32)2-1-5-30-6-9-33-10-7-30/h1-4,12-15H,5-11H2,(H,27,28,29)/b2-1+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 483.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 73354112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).