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

C22H21ClFN5O2 — CID 71585566

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C22H21ClFN5O2/c1-28(2)7-3-4-21(30)29-8-9-31-20-12-18-15(11-19(20)29)22(26-13-25-18)27-14-5-6-17(24)16(23)10-14/h3-6,10-13H,7-9H2,1-2H3,(H,25,26,27)/b4-3+
InChIKeyXHJPFLSAHTYUNW-ONEGZZNKSA-N
MW441.89 g/mol
LogP4.01
Rot. Bonds5

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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71585566) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 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-(dimethylamino)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-(dimethylamino)but-2-en-1-one
PubChem CID71585566
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C22H21ClFN5O2/c1-28(2)7-3-4-21(30)29-8-9-31-20-12-18-15(11-19(20)29)22(26-13-25-18)27-14-5-6-17(24)16(23)10-14/h3-6,10-13H,7-9H2,1-2H3,(H,25,26,27)/b4-3+
InChIKeyXHJPFLSAHTYUNW-ONEGZZNKSA-N
XLogP4.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.01
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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-en-1-one (CID 71585566) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-en-1-one is CN(C)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-(dimethylamino)but-2-en-1-one?
The InChIKey is XHJPFLSAHTYUNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-28(2)7-3-4-21(30)29-8-9-31-20-12-18-15(11-19(20)29)22(26-13-25-18)27-14-5-6-17(24)16(23)10-14/h3-6,10-13H,7-9H2,1-2H3,(H,25,26,27)/b4-3+.
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-(dimethylamino)but-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 441.89 g/mol, XLogP of 4.01, 5 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-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71585566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).