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

C23H18ClFN6O2 — CID 78324482

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one
SMILESO=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C23H18ClFN6O2/c24-17-10-15(3-4-18(17)25)29-23-16-11-20-21(12-19(16)27-13-28-23)33-9-8-31(20)22(32)2-1-6-30-7-5-26-14-30/h1-5,7,10-14H,6,8-9H2,(H,27,28,29)/b2-1+
InChIKeyDPIINTIJKISSQT-OWOJBTEDSA-N
MW464.89 g/mol
LogP4.34
Rot. Bonds5

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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one (PubChem CID 78324482) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 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-imidazol-1-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-imidazol-1-ylbut-2-en-1-one
PubChem CID78324482
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one
SMILESO=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C23H18ClFN6O2/c24-17-10-15(3-4-18(17)25)29-23-16-11-20-21(12-19(16)27-13-28-23)33-9-8-31(20)22(32)2-1-6-30-7-5-26-14-30/h1-5,7,10-14H,6,8-9H2,(H,27,28,29)/b2-1+
InChIKeyDPIINTIJKISSQT-OWOJBTEDSA-N
XLogP4.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.34
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-imidazol-1-ylbut-2-en-1-one with MolForge

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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-imidazol-1-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-imidazol-1-ylbut-2-en-1-one (CID 78324482) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-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-imidazol-1-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-imidazol-1-ylbut-2-en-1-one is O=C(/C=C/Cn1ccnc1)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-imidazol-1-ylbut-2-en-1-one?
The InChIKey is DPIINTIJKISSQT-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c24-17-10-15(3-4-18(17)25)29-23-16-11-20-21(12-19(16)27-13-28-23)33-9-8-31(20)22(32)2-1-6-30-7-5-26-14-30/h1-5,7,10-14H,6,8-9H2,(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-imidazol-1-ylbut-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one has a molecular weight of 464.89 g/mol, XLogP of 4.34, 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-imidazol-1-ylbut-2-en-1-one is sourced from PubChem (CID 78324482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).