(8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H15ClFN5O2 — CID 58464433

About (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

(8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464433) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

• Compound Name: (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
• PubChem CID: 58464433
• Molecular Formula: C21H15ClFN5O2
• Molecular Weight: 423.84 g/mol
• Exact Mass: 423.09
• IUPAC Name: (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
• SMILES: [C-]#[N+]c1cccc(Cl)c1-c1ccc(N2C[C@@H](C)Oc3ncnc(N)c3C2=O)cc1F
• InChI: InChI=1S/C21H15ClFN5O2/c1-11-9-28(21(29)18-19(24)26-10-27-20(18)30-11)12-6-7-13(15(23)8-12)17-14(22)4-3-5-16(17)25-2/h3-8,10-11H,9H2,1H3,(H2,24,26,27)/t11-/m1/s1
• InChIKey: QASDDZKMGPRMNV-LLVKDONJSA-N
• XLogP: 4.50
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.84
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?

The IUPAC name of (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464433) is (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

What is the SMILES notation for (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?

The canonical SMILES for (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is [C-]#[N+]c1cccc(Cl)c1-c1ccc(N2C[C@@H](C)Oc3ncnc(N)c3C2=O)cc1F.

What is the InChIKey of (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?

The InChIKey is QASDDZKMGPRMNV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-11-9-28(21(29)18-19(24)26-10-27-20(18)30-11)12-6-7-13(15(23)8-12)17-14(22)4-3-5-16(17)25-2/h3-8,10-11H,9H2,1H3,(H2,24,26,27)/t11-/m1/s1.

What are the key properties of (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?

(8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 423.84 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).