(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one

C27H22ClFN4O3 — CID 156693103

About (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one

(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one (PubChem CID 156693103) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one
• PubChem CID: 156693103
• Molecular Formula: C27H22ClFN4O3
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.14
• IUPAC Name: (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one
• SMILES: O=C(/C=C/COCc1ccccc1)N1CCOc2c1ccc1ncnc(Nc3cccc(Cl)c3F)c21
• InChI: InChI=1S/C27H22ClFN4O3/c28-19-8-4-9-21(25(19)29)32-27-24-20(30-17-31-27)11-12-22-26(24)36-15-13-33(22)23(34)10-5-14-35-16-18-6-2-1-3-7-18/h1-12,17H,13-16H2,(H,30,31,32)/b10-5+
• InChIKey: RSLCETVBUVWQNC-BJMVGYQFSA-N
• XLogP: 5.66
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one?

The IUPAC name of (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one (CID 156693103) is (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one.

What is the SMILES notation for (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one?

The canonical SMILES for (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one is O=C(/C=C/COCc1ccccc1)N1CCOc2c1ccc1ncnc(Nc3cccc(Cl)c3F)c21.

What is the InChIKey of (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one?

The InChIKey is RSLCETVBUVWQNC-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-19-8-4-9-21(25(19)29)32-27-24-20(30-17-31-27)11-12-22-26(24)36-15-13-33(22)23(34)10-5-14-35-16-18-6-2-1-3-7-18/h1-12,17H,13-16H2,(H,30,31,32)/b10-5+.

What are the key properties of (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one?

(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one has a molecular weight of 504.95 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one is sourced from PubChem (CID 156693103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).