N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide

C20H17F2N5O3 — CID 123904387

About N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide

N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide (PubChem CID 123904387) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
• PubChem CID: 123904387
• Molecular Formula: C20H17F2N5O3
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.13
• IUPAC Name: N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)COC(N)=N4)c2)c(C)c1
• InChI: InChI=1S/C20H17F2N5O3/c1-11-5-13(24-2)7-25-16(11)17(28)26-12-3-4-15(21)14(6-12)20-10-29-8-19(20,22)9-30-18(23)27-20/h3-7H,8-10H2,1H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1
• InChIKey: GLESXZZDDGONBG-WOJBJXKFSA-N
• XLogP: 2.61
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide (CID 123904387) is N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)COC(N)=N4)c2)c(C)c1.

What is the InChIKey of N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?

The InChIKey is GLESXZZDDGONBG-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-11-5-13(24-2)7-25-16(11)17(28)26-12-3-4-15(21)14(6-12)20-10-29-8-19(20,22)9-30-18(23)27-20/h3-7H,8-10H2,1H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1.

What are the key properties of N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?

N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 123904387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).