1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione

C51H65FN10O3 — CID 176563306

About 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione

1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563306) has the molecular formula C51H65FN10O3 and a molecular weight of 885.15 g/mol. Its IUPAC name is 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563306
• Molecular Formula: C51H65FN10O3
• Molecular Weight: 885.15 g/mol
• Exact Mass: 884.52
• IUPAC Name: 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1c(N2CCC(=O)NC2=O)ccc2c1ccn2C1CCC2(CC1)CCN(CC1CCN(c3cc(N4C5CCC4CN(C(/C=C(\N)c4ccccc4O)=C(N)N)C5)ccc3F)CC1)CC2
• InChI: InChI=1S/C51H65FN10O3/c1-33-39-16-24-60(44(39)11-10-43(33)61-25-17-48(64)56-50(61)65)35-12-18-51(19-13-35)20-26-57(27-21-51)30-34-14-22-58(23-15-34)45-28-36(8-9-41(45)52)62-37-6-7-38(62)32-59(31-37)46(49(54)55)29-42(53)40-4-2-3-5-47(40)63/h2-5,8-11,16,24,28-29,34-35,37-38,63H,6-7,12-15,17-23,25-27,30-32,53-55H2,1H3,(H,56,64,65)/b42-29-
• InChIKey: YFNALWLUQJWBAS-SENHGUMGSA-N
• XLogP: 7.09
• TPSA: 165.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.15
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176563306) is 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione is Cc1c(N2CCC(=O)NC2=O)ccc2c1ccn2C1CCC2(CC1)CCN(CC1CCN(c3cc(N4C5CCC4CN(C(/C=C(\N)c4ccccc4O)=C(N)N)C5)ccc3F)CC1)CC2.

What is the InChIKey of 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is YFNALWLUQJWBAS-SENHGUMGSA-N. The full InChI is InChI=1S/C51H65FN10O3/c1-33-39-16-24-60(44(39)11-10-43(33)61-25-17-48(64)56-50(61)65)35-12-18-51(19-13-35)20-26-57(27-21-51)30-34-14-22-58(23-15-34)45-28-36(8-9-41(45)52)62-37-6-7-38(62)32-59(31-37)46(49(54)55)29-42(53)40-4-2-3-5-47(40)63/h2-5,8-11,16,24,28-29,34-35,37-38,63H,6-7,12-15,17-23,25-27,30-32,53-55H2,1H3,(H,56,64,65)/b42-29-.

What are the key properties of 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 885.15 g/mol, XLogP of 7.09, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[[1-[2-fluoro-5-[3-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-4-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).