[3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C46H52FN9O6 — CID 176695240

About [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 176695240) has the molecular formula C46H52FN9O6 and a molecular weight of 845.98 g/mol. Its IUPAC name is [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 176695240
• Molecular Formula: C46H52FN9O6
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.40
• IUPAC Name: [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCC5(CC4)CCN(CC4CCN(c6ccc7c(n6)CN(C6CCC(=O)NC6=O)C7=O)CC4)CC5)ncc3cc2F)cnc2c1NCCO2
• InChI: InChI=1S/C46H52FN9O6/c1-27-34(24-50-43-41(27)48-14-19-61-43)33-20-29-22-38(49-23-30(29)21-35(33)47)52-45(60)62-31-6-10-46(11-7-31)12-17-54(18-13-46)25-28-8-15-55(16-9-28)39-4-2-32-36(51-39)26-56(44(32)59)37-3-5-40(57)53-42(37)58/h2,4,20-24,28,31,37,48H,3,5-19,25-26H2,1H3,(H,49,52,60)(H,53,57,58)
• InChIKey: HMWWCXCYKABINM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 171.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 176695240) is [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCC5(CC4)CCN(CC4CCN(c6ccc7c(n6)CN(C6CCC(=O)NC6=O)C7=O)CC4)CC5)ncc3cc2F)cnc2c1NCCO2.

What is the InChIKey of [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The InChIKey is HMWWCXCYKABINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN9O6/c1-27-34(24-50-43-41(27)48-14-19-61-43)33-20-29-22-38(49-23-30(29)21-35(33)47)52-45(60)62-31-6-10-46(11-7-31)12-17-54(18-13-46)25-28-8-15-55(16-9-28)39-4-2-32-36(51-39)26-56(44(32)59)37-3-5-40(57)53-42(37)58/h2,4,20-24,28,31,37,48H,3,5-19,25-26H2,1H3,(H,49,52,60)(H,53,57,58).

What are the key properties of [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

[3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 845.98 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 176695240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).