[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate

C47H53FN8O7 — CID 176695574

IUPAC[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1ccc(N2CCC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C47H53FN8O7/c1-28-4-5-33(21-35(28)45(60)56(27-57)39-6-7-41(58)52-43(39)59)55-12-8-30(9-13-55)26-54-14-10-47(11-15-54)22-34(23-47)63-46(61)51-40-20-31-18-36(38(48)19-32(31)24-49-40)37-25-50-44-42(29(37)2)53(3)16-17-62-44/h4-5,18-21,24-25,27,30,34,39H,6-17,22-23,26H2,1-3H3,(H,49,51,61)(H,52,58,59)
InChIKeyXKAPWJRABJPYJG-UHFFFAOYSA-N
MW860.99 g/mol
LogP5.99
Rot. Bonds9

About [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate

[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 176695574) has the molecular formula C47H53FN8O7 and a molecular weight of 860.99 g/mol. Its IUPAC name is [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID176695574
Molecular FormulaC47H53FN8O7
Molecular Weight860.99 g/mol
Exact Mass860.40
IUPAC Name[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1ccc(N2CCC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C47H53FN8O7/c1-28-4-5-33(21-35(28)45(60)56(27-57)39-6-7-41(58)52-43(39)59)55-12-8-30(9-13-55)26-54-14-10-47(11-15-54)22-34(23-47)63-46(61)51-40-20-31-18-36(38(48)19-32(31)24-49-40)37-25-50-44-42(29(37)2)53(3)16-17-62-44/h4-5,18-21,24-25,27,30,34,39H,6-17,22-23,26H2,1-3H3,(H,49,51,61)(H,52,58,59)
InChIKeyXKAPWJRABJPYJG-UHFFFAOYSA-N
XLogP5.99
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate (CID 176695574) is [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate is Cc1ccc(N2CCC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is XKAPWJRABJPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN8O7/c1-28-4-5-33(21-35(28)45(60)56(27-57)39-6-7-41(58)52-43(39)59)55-12-8-30(9-13-55)26-54-14-10-47(11-15-54)22-34(23-47)63-46(61)51-40-20-31-18-36(38(48)19-32(31)24-49-40)37-25-50-44-42(29(37)2)53(3)16-17-62-44/h4-5,18-21,24-25,27,30,34,39H,6-17,22-23,26H2,1-3H3,(H,49,51,61)(H,52,58,59).
What are the key properties of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate has a molecular weight of 860.99 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-[6-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 176695574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).