1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

C49H55F3N10O5 — CID 176563404

About 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione

1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563404) has the molecular formula C49H55F3N10O5 and a molecular weight of 921.04 g/mol. Its IUPAC name is 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563404
• Molecular Formula: C49H55F3N10O5
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.43
• IUPAC Name: 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cn(C2COC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8cc(F)cc(F)c8O)nnc6N)C7)ccc5F)CC4)CC3)OC2)c2ccc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C49H55F3N10O5/c1-29-23-61(42-7-5-32(20-37(29)42)60-15-10-45(63)54-48(60)65)36-27-66-49(67-28-36)11-16-57(17-12-49)24-30-8-13-58(14-9-30)43-21-33(4-6-39(43)51)62-34-2-3-35(62)26-59(25-34)44-22-41(55-56-47(44)53)38-18-31(50)19-40(52)46(38)64/h4-7,18-23,30,34-36,64H,2-3,8-17,24-28H2,1H3,(H2,53,56)(H,54,63,65)
• InChIKey: BZUNJIYWGKIOOB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione (CID 176563404) is 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is Cc1cn(C2COC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8cc(F)cc(F)c8O)nnc6N)C7)ccc5F)CC4)CC3)OC2)c2ccc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BZUNJIYWGKIOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F3N10O5/c1-29-23-61(42-7-5-32(20-37(29)42)60-15-10-45(63)54-48(60)65)36-27-66-49(67-28-36)11-16-57(17-12-49)24-30-8-13-58(14-9-30)43-21-33(4-6-39(43)51)62-34-2-3-35(62)26-59(25-34)44-22-41(55-56-47(44)53)38-18-31(50)19-40(52)46(38)64/h4-7,18-23,30,34-36,64H,2-3,8-17,24-28H2,1H3,(H2,53,56)(H,54,63,65).

What are the key properties of 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 921.04 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[9-[[1-[5-[3-[3-amino-6-(3,5-difluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]-3-methylindol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).