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

C24H25ClFN5O2 — CID 78324480

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one
SMILESCCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C24H25ClFN5O2/c1-3-30(4-2)9-5-6-23(32)31-10-11-33-22-14-20-17(13-21(22)31)24(28-15-27-20)29-16-7-8-19(26)18(25)12-16/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,27,28,29)/b6-5+
InChIKeyLJEDSQBKJCOYJS-AATRIKPKSA-N
MW469.95 g/mol
LogP4.79
Rot. Bonds7

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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one (PubChem CID 78324480) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 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-(diethylamino)but-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-(diethylamino)but-2-en-1-one
PubChem CID78324480
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one
SMILESCCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C24H25ClFN5O2/c1-3-30(4-2)9-5-6-23(32)31-10-11-33-22-14-20-17(13-21(22)31)24(28-15-27-20)29-16-7-8-19(26)18(25)12-16/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,27,28,29)/b6-5+
InChIKeyLJEDSQBKJCOYJS-AATRIKPKSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(diethylamino)but-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-(diethylamino)but-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-(diethylamino)but-2-en-1-one (CID 78324480) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-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-(diethylamino)but-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-(diethylamino)but-2-en-1-one is CCN(CC)C/C=C/C(=O)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-(diethylamino)but-2-en-1-one?
The InChIKey is LJEDSQBKJCOYJS-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-3-30(4-2)9-5-6-23(32)31-10-11-33-22-14-20-17(13-21(22)31)24(28-15-27-20)29-16-7-8-19(26)18(25)12-16/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,27,28,29)/b6-5+.
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-(diethylamino)but-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one has a molecular weight of 469.95 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(diethylamino)but-2-en-1-one is sourced from PubChem (CID 78324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).