[(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C42H44FN9O6 — CID 176695433

About [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 176695433) has the molecular formula C42H44FN9O6 and a molecular weight of 789.87 g/mol. Its IUPAC name is [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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: [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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: 176695433
• Molecular Formula: C42H44FN9O6
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.34
• IUPAC Name: [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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)OC4[C@H]5CN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2
• InChI: InChI=1S/C42H44FN9O6/c1-22-27(18-46-40-36(22)44-10-13-57-40)26-14-24-16-34(45-17-25(24)15-30(26)43)47-41(55)58-38-28-20-50(21-29(28)38)19-23-8-11-51(12-9-23)31-4-3-5-32-37(31)49(2)42(56)52(32)33-6-7-35(53)48-39(33)54/h3-5,14-18,23,28-29,33,38,44H,6-13,19-21H2,1-2H3,(H,45,47,55)(H,48,53,54)/t28-,29+,33?,38?
• InChIKey: CJQISPWFDLNLFK-IQTLLFQSSA-N
• XLogP: 4.58
• TPSA: 164.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 176695433) is [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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)OC4[C@H]5CN(CC6CCN(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2.

What is the InChIKey of [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 CJQISPWFDLNLFK-IQTLLFQSSA-N. The full InChI is InChI=1S/C42H44FN9O6/c1-22-27(18-46-40-36(22)44-10-13-57-40)26-14-24-16-34(45-17-25(24)15-30(26)43)47-41(55)58-38-28-20-50(21-29(28)38)19-23-8-11-51(12-9-23)31-4-3-5-32-37(31)49(2)42(56)52(32)33-6-7-35(53)48-39(33)54/h3-5,14-18,23,28-29,33,38,44H,6-13,19-21H2,1-2H3,(H,45,47,55)(H,48,53,54)/t28-,29+,33?,38?.

What are the key properties of [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

[(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 789.87 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-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 176695433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).