[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C45H49FN8O6 — CID 176695276

IUPAC[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(CCN(CC6CCN(c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C45H49FN8O6/c1-26-33(23-49-42-40(26)47-11-16-59-42)32-17-28-19-38(48-22-29(28)18-35(32)46)50-44(58)60-30-20-45(21-30)9-14-52(15-10-45)24-27-7-12-53(13-8-27)36-4-2-3-31-34(36)25-54(43(31)57)37-5-6-39(55)51-41(37)56/h2-4,17-19,22-23,27,30,37,47H,5-16,20-21,24-25H2,1H3,(H,48,50,58)(H,51,55,56)
InChIKeyRMWVIFAHAGPIOK-UHFFFAOYSA-N
MW816.94 g/mol
LogP6.02
Rot. Bonds7

About [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 176695276) has the molecular formula C45H49FN8O6 and a molecular weight of 816.94 g/mol. Its IUPAC name is [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 CID176695276
Molecular FormulaC45H49FN8O6
Molecular Weight816.94 g/mol
Exact Mass816.38
IUPAC Name[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(CCN(CC6CCN(c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C45H49FN8O6/c1-26-33(23-49-42-40(26)47-11-16-59-42)32-17-28-19-38(48-22-29(28)18-35(32)46)50-44(58)60-30-20-45(21-30)9-14-52(15-10-45)24-27-7-12-53(13-8-27)36-4-2-3-31-34(36)25-54(43(31)57)37-5-6-39(55)51-41(37)56/h2-4,17-19,22-23,27,30,37,47H,5-16,20-21,24-25H2,1H3,(H,48,50,58)(H,51,55,56)
InChIKeyRMWVIFAHAGPIOK-UHFFFAOYSA-N
XLogP6.02
TPSA158.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.94
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 176695276) is [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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)OC4CC5(CCN(CC6CCN(c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 RMWVIFAHAGPIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O6/c1-26-33(23-49-42-40(26)47-11-16-59-42)32-17-28-19-38(48-22-29(28)18-35(32)46)50-44(58)60-30-20-45(21-30)9-14-52(15-10-45)24-27-7-12-53(13-8-27)36-4-2-3-31-34(36)25-54(43(31)57)37-5-6-39(55)51-41(37)56/h2-4,17-19,22-23,27,30,37,47H,5-16,20-21,24-25H2,1H3,(H,48,50,58)(H,51,55,56).
What are the key properties of [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 816.94 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-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 176695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).