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

C31H31ClFN5O3 — CID 78322295

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-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-(diethylamino)but-2-en-1-one (PubChem CID 78322295) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 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-(diethylamino)but-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-(diethylamino)but-2-en-1-one
• PubChem CID: 78322295
• Molecular Formula: C31H31ClFN5O3
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one
• SMILES: CCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C31H31ClFN5O3/c1-3-37(4-2)12-6-9-30(39)38-13-14-40-29-18-26-24(17-27(29)38)31(35-20-34-26)36-23-10-11-28(25(32)16-23)41-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,3-4,12-14,19H2,1-2H3,(H,34,35,36)/b9-6+
• InChIKey: BTVYACKHYXUQPH-RMKNXTFCSA-N
• XLogP: 6.37
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-(diethylamino)but-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-(diethylamino)but-2-en-1-one (CID 78322295) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-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-[(3-fluorophenyl)methoxy]anilino]-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(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-(diethylamino)but-2-en-1-one?

The InChIKey is BTVYACKHYXUQPH-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-3-37(4-2)12-6-9-30(39)38-13-14-40-29-18-26-24(17-27(29)38)31(35-20-34-26)36-23-10-11-28(25(32)16-23)41-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,3-4,12-14,19H2,1-2H3,(H,34,35,36)/b9-6+.

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-(diethylamino)but-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-(diethylamino)but-2-en-1-one has a molecular weight of 576.07 g/mol, XLogP of 6.37, 10 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-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one is sourced from PubChem (CID 78322295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).