N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide

C27H24FN5O5 — CID 89462032

About N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide

N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide (PubChem CID 89462032) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
• PubChem CID: 89462032
• Molecular Formula: C27H24FN5O5
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
• SMILES: COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1
• InChI: InChI=1S/C27H24FN5O5/c1-35-23-14-30-21(13-31-23)25(34)32-17-2-3-22-18(12-17)27(6-9-37-26(29)33-27)19-10-16(11-20(28)24(19)38-22)15-4-7-36-8-5-15/h2-4,10-14H,5-9H2,1H3,(H2,29,33)(H,32,34)/t27-/m0/s1
• InChIKey: HPYOEWKDWAWPPW-MHZLTWQESA-N
• XLogP: 3.76
• TPSA: 130.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?

The IUPAC name of N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide (CID 89462032) is N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?

The canonical SMILES for N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1.

What is the InChIKey of N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?

The InChIKey is HPYOEWKDWAWPPW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-35-23-14-30-21(13-31-23)25(34)32-17-2-3-22-18(12-17)27(6-9-37-26(29)33-27)19-10-16(11-20(28)24(19)38-22)15-4-7-36-8-5-15/h2-4,10-14H,5-9H2,1H3,(H2,29,33)(H,32,34)/t27-/m0/s1.

What are the key properties of N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?

N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 89462032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).