1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

C47H56FN9O6 — CID 176563061

About 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563061) has the molecular formula C47H56FN9O6 and a molecular weight of 862.02 g/mol. Its IUPAC name is 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563061
• Molecular Formula: C47H56FN9O6
• Molecular Weight: 862.02 g/mol
• Exact Mass: 861.43
• IUPAC Name: 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cn(C2CCN(CC3(F)CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)C6COCC6O5)cc4)CC3)CC2)c2ccc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C47H56FN9O6/c1-29-24-56(37-11-10-33(22-35(29)37)55-19-14-43(59)52-46(55)61)32-12-17-53(18-13-32)28-47(48)15-20-54(21-16-47)45(60)31-8-6-30(7-9-31)41-25-57(39-26-62-27-42(39)63-41)38(44(50)51)23-36(49)34-4-2-3-5-40(34)58/h2-11,22-24,32,39,41-42,58H,12-21,25-28,49-51H2,1H3,(H,52,59,61)/b36-23-
• InChIKey: QGTNFKRWPKIDNH-GMEAVFFOSA-N
• XLogP: 4.61
• TPSA: 197.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176563061) is 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is Cc1cn(C2CCN(CC3(F)CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)C6COCC6O5)cc4)CC3)CC2)c2ccc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is QGTNFKRWPKIDNH-GMEAVFFOSA-N. The full InChI is InChI=1S/C47H56FN9O6/c1-29-24-56(37-11-10-33(22-35(29)37)55-19-14-43(59)52-46(55)61)32-12-17-53(18-13-32)28-47(48)15-20-54(21-16-47)45(60)31-8-6-30(7-9-31)41-25-57(39-26-62-27-42(39)63-41)38(44(50)51)23-36(49)34-4-2-3-5-40(34)58/h2-11,22-24,32,39,41-42,58H,12-21,25-28,49-51H2,1H3,(H,52,59,61)/b36-23-.

What are the key properties of 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 862.02 g/mol, XLogP of 4.61, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[[4-fluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).