[(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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

C42H43FN8O6 — CID 176695349

About [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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 176695349) has the molecular formula C42H43FN8O6 and a molecular weight of 774.85 g/mol. Its IUPAC name is [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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: 176695349
• Molecular Formula: C42H43FN8O6
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.33
• IUPAC Name: [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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(c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2
• InChI: InChI=1S/C42H43FN8O6/c1-22-28(17-46-40-37(22)44-9-12-56-40)27-13-24-15-35(45-16-25(24)14-32(27)43)47-42(55)57-38-30-19-49(20-31(30)38)18-23-7-10-50(11-8-23)33-4-2-3-26-29(33)21-51(41(26)54)34-5-6-36(52)48-39(34)53/h2-4,13-17,23,30-31,34,38,44H,5-12,18-21H2,1H3,(H,45,47,55)(H,48,52,53)/t30-,31+,34?,38?
• InChIKey: GRLDFUOUXOGJKV-KVHGFXQJSA-N
• XLogP: 4.70
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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 176695349) is [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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(c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2.

What is the InChIKey of [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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 GRLDFUOUXOGJKV-KVHGFXQJSA-N. The full InChI is InChI=1S/C42H43FN8O6/c1-22-28(17-46-40-37(22)44-9-12-56-40)27-13-24-15-35(45-16-25(24)14-32(27)43)47-42(55)57-38-30-19-49(20-31(30)38)18-23-7-10-50(11-8-23)33-4-2-3-26-29(33)21-51(41(26)54)34-5-6-36(52)48-39(34)53/h2-4,13-17,23,30-31,34,38,44H,5-12,18-21H2,1H3,(H,45,47,55)(H,48,52,53)/t30-,31+,34?,38?.

What are the key properties of [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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 774.85 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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 176695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).