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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione

C47H56FN9O6 — CID 176562380

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]-6-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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562380) 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]-6-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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562380
• 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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc2c(ccn2C2CCN(CC3(F)CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)C6COCC6O5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C47H56FN9O6/c1-29-22-37-32(23-36(29)56-19-13-43(59)52-46(56)61)10-18-55(37)33-11-16-53(17-12-33)28-47(48)14-20-54(21-15-47)45(60)31-8-6-30(7-9-31)41-25-57(39-26-62-27-42(39)63-41)38(44(50)51)24-35(49)34-4-2-3-5-40(34)58/h2-10,18,22-24,33,39,41-42,58H,11-17,19-21,25-28,49-51H2,1H3,(H,52,59,61)/b35-24-
• InChIKey: YBHPBMSCXZSAEL-BGDIREAQSA-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]-6-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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176562380) 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]-6-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]-6-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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione is Cc1cc2c(ccn2C2CCN(CC3(F)CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)C6COCC6O5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.

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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is YBHPBMSCXZSAEL-BGDIREAQSA-N. The full InChI is InChI=1S/C47H56FN9O6/c1-29-22-37-32(23-36(29)56-19-13-43(59)52-46(56)61)10-18-55(37)33-11-16-53(17-12-33)28-47(48)14-20-54(21-15-47)45(60)31-8-6-30(7-9-31)41-25-57(39-26-62-27-42(39)63-41)38(44(50)51)24-35(49)34-4-2-3-5-40(34)58/h2-10,18,22-24,33,39,41-42,58H,11-17,19-21,25-28,49-51H2,1H3,(H,52,59,61)/b35-24-.

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]-6-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]-6-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]-6-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).