5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C26H23FN6O3 — CID 163290823

About 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 163290823) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 163290823
• Molecular Formula: C26H23FN6O3
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.18
• IUPAC Name: 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: Cc1c(-c2cc3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C26H23FN6O3/c1-12-16(10-30-23-22(12)29-6-7-35-23)15-9-19-17(21(28)20(15)27)11-31-25(33-19)32-13-4-5-14-18(8-13)26(2,3)36-24(14)34/h4-5,8-11,29H,6-7,28H2,1-3H3,(H,31,32,33)
• InChIKey: NYTAUKRMXUMKCI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 124.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The IUPAC name of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 163290823) is 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The canonical SMILES for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is Cc1c(-c2cc3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The InChIKey is NYTAUKRMXUMKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-12-16(10-30-23-22(12)29-6-7-35-23)15-9-19-17(21(28)20(15)27)11-31-25(33-19)32-13-4-5-14-18(8-13)26(2,3)36-24(14)34/h4-5,8-11,29H,6-7,28H2,1-3H3,(H,31,32,33).

What are the key properties of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 486.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 163290823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).