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

C30H24ClFN6O3 — CID 78321979

IUPAC(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIInChI=1S/C30H24ClFN6O3/c31-24-14-22(6-7-27(24)41-17-20-3-1-4-21(32)13-20)36-30-23-15-26-28(16-25(23)34-18-35-30)40-12-11-38(26)29(39)5-2-9-37-10-8-33-19-37/h1-8,10,13-16,18-19H,9,11-12,17H2,(H,34,35,36)/b5-2+
InChIKeyQNTIYLZUSHSUDA-GORDUTHDSA-N
MW571.01 g/mol
LogP5.92
Rot. Bonds8

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one (PubChem CID 78321979) has the molecular formula C30H24ClFN6O3 and a molecular weight of 571.01 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one
PubChem CID78321979
Molecular FormulaC30H24ClFN6O3
Molecular Weight571.01 g/mol
Exact Mass570.16
IUPAC Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIInChI=1S/C30H24ClFN6O3/c31-24-14-22(6-7-27(24)41-17-20-3-1-4-21(32)13-20)36-30-23-15-26-28(16-25(23)34-18-35-30)40-12-11-38(26)29(39)5-2-9-37-10-8-33-19-37/h1-8,10,13-16,18-19H,9,11-12,17H2,(H,34,35,36)/b5-2+
InChIKeyQNTIYLZUSHSUDA-GORDUTHDSA-N
XLogP5.92
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one (CID 78321979) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-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(OCc5cccc(F)c5)c(Cl)c4)c3cc21.
What is the InChIKey of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one?
The InChIKey is QNTIYLZUSHSUDA-GORDUTHDSA-N. The full InChI is InChI=1S/C30H24ClFN6O3/c31-24-14-22(6-7-27(24)41-17-20-3-1-4-21(32)13-20)36-30-23-15-26-28(16-25(23)34-18-35-30)40-12-11-38(26)29(39)5-2-9-37-10-8-33-19-37/h1-8,10,13-16,18-19H,9,11-12,17H2,(H,34,35,36)/b5-2+.
What are the key properties of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one has a molecular weight of 571.01 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-1-ylbut-2-en-1-one is sourced from PubChem (CID 78321979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).