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

C26H27ClFN5O2 — CID 78324177

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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 78324177) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 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-(2-methylpiperidin-1-yl)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-(2-methylpiperidin-1-yl)but-2-en-1-one
• PubChem CID: 78324177
• Molecular Formula: C26H27ClFN5O2
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.18
• IUPAC Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
• SMILES: CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
• InChI: InChI=1S/C26H27ClFN5O2/c1-17-5-2-3-9-32(17)10-4-6-25(34)33-11-12-35-24-15-22-19(14-23(24)33)26(30-16-29-22)31-18-7-8-21(28)20(27)13-18/h4,6-8,13-17H,2-3,5,9-12H2,1H3,(H,29,30,31)/b6-4+
• InChIKey: RJZUVQHBSXINFT-GQCTYLIASA-N
• XLogP: 5.32
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)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-(2-methylpiperidin-1-yl)but-2-en-1-one (CID 78324177) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)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-(2-methylpiperidin-1-yl)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-(2-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCCN1C/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-(2-methylpiperidin-1-yl)but-2-en-1-one?

The InChIKey is RJZUVQHBSXINFT-GQCTYLIASA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-17-5-2-3-9-32(17)10-4-6-25(34)33-11-12-35-24-15-22-19(14-23(24)33)26(30-16-29-22)31-18-7-8-21(28)20(27)13-18/h4,6-8,13-17H,2-3,5,9-12H2,1H3,(H,29,30,31)/b6-4+.

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-(2-methylpiperidin-1-yl)but-2-en-1-one?

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 495.99 g/mol, XLogP of 5.32, 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-(2-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 78324177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).