1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

C48H61FN10O5 — CID 176563245

About 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563245) has the molecular formula C48H61FN10O5 and a molecular weight of 877.08 g/mol. Its IUPAC name is 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563245
• Molecular Formula: C48H61FN10O5
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.48
• IUPAC Name: 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CCN(CC1CCN(c2cc(N3C4CCC3CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C4)ccc2F)CC1)CC1OCC(n2cc(C)c3cc(N4CCC(=O)NC4=O)ccc32)CO1
• InChI: InChI=1S/C48H61FN10O5/c1-3-54(27-46-63-28-36(29-64-46)58-23-30(2)38-20-32(11-13-41(38)58)57-19-16-45(61)53-48(57)62)24-31-14-17-55(18-15-31)42-21-33(10-12-39(42)49)59-34-8-9-35(59)26-56(25-34)43(47(51)52)22-40(50)37-6-4-5-7-44(37)60/h4-7,10-13,20-23,31,34-36,46,60H,3,8-9,14-19,24-29,50-52H2,1-2H3,(H,53,61,62)/b40-22-
• InChIKey: CYTYVNALZCVFED-BOABNOFISA-N
• XLogP: 5.13
• TPSA: 184.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176563245) is 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is CCN(CC1CCN(c2cc(N3C4CCC3CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C4)ccc2F)CC1)CC1OCC(n2cc(C)c3cc(N4CCC(=O)NC4=O)ccc32)CO1.

What is the InChIKey of 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is CYTYVNALZCVFED-BOABNOFISA-N. The full InChI is InChI=1S/C48H61FN10O5/c1-3-54(27-46-63-28-36(29-64-46)58-23-30(2)38-20-32(11-13-41(38)58)57-19-16-45(61)53-48(57)62)24-31-14-17-55(18-15-31)42-21-33(10-12-39(42)49)59-34-8-9-35(59)26-56(25-34)43(47(51)52)22-40(50)37-6-4-5-7-44(37)60/h4-7,10-13,20-23,31,34-36,46,60H,3,8-9,14-19,24-29,50-52H2,1-2H3,(H,53,61,62)/b40-22-.

What are the key properties of 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 877.08 g/mol, XLogP of 5.13, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[ethyl-[[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]amino]methyl]-1,3-dioxan-5-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).