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

C32H32ClFN6O3 — CID 78321977

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 78321977) has the molecular formula C32H32ClFN6O3 and a molecular weight of 603.10 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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one
• PubChem CID: 78321977
• Molecular Formula: C32H32ClFN6O3
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.22
• IUPAC Name: (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
• SMILES: CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
• InChI: InChI=1S/C32H32ClFN6O3/c1-38-10-12-39(13-11-38)9-3-6-31(41)40-14-15-42-30-19-27-25(18-28(30)40)32(36-21-35-27)37-24-7-8-29(26(33)17-24)43-20-22-4-2-5-23(34)16-22/h2-8,16-19,21H,9-15,20H2,1H3,(H,35,36,37)/b6-3+
• InChIKey: HAZSHDZWYBFNQU-ZZXKWVIFSA-N
• XLogP: 5.27
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 78321977) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1.

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-(4-methylpiperazin-1-yl)but-2-en-1-one?

The InChIKey is HAZSHDZWYBFNQU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C32H32ClFN6O3/c1-38-10-12-39(13-11-38)9-3-6-31(41)40-14-15-42-30-19-27-25(18-28(30)40)32(36-21-35-27)37-24-7-8-29(26(33)17-24)43-20-22-4-2-5-23(34)16-22/h2-8,16-19,21H,9-15,20H2,1H3,(H,35,36,37)/b6-3+.

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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 603.10 g/mol, XLogP of 5.27, 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-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 78321977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).