[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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

C45H49FN8O7 — CID 176695043

IUPAC[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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(N2CC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49FN8O7/c1-26-4-5-31(17-33(26)43(58)54(25-55)37-6-7-39(56)50-41(37)57)53-23-28(24-53)22-52-10-8-45(9-11-52)18-32(19-45)61-44(59)49-38-16-29-14-34(36(46)15-30(29)20-47-38)35-21-48-42-40(27(35)2)51(3)12-13-60-42/h4-5,14-17,20-21,25,28,32,37H,6-13,18-19,22-24H2,1-3H3,(H,47,49,59)(H,50,56,57)
InChIKeyUKGHDJZGIXEGQT-UHFFFAOYSA-N
MW832.93 g/mol
LogP5.21
Rot. Bonds9

About [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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]azetidin-3-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 176695043) has the molecular formula C45H49FN8O7 and a molecular weight of 832.93 g/mol. Its IUPAC name is [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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]azetidin-3-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 CID176695043
Molecular FormulaC45H49FN8O7
Molecular Weight832.93 g/mol
Exact Mass832.37
IUPAC Name[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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(N2CC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)C2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C45H49FN8O7/c1-26-4-5-31(17-33(26)43(58)54(25-55)37-6-7-39(56)50-41(37)57)53-23-28(24-53)22-52-10-8-45(9-11-52)18-32(19-45)61-44(59)49-38-16-29-14-34(36(46)15-30(29)20-47-38)35-21-48-42-40(27(35)2)51(3)12-13-60-42/h4-5,14-17,20-21,25,28,32,37H,6-13,18-19,22-24H2,1-3H3,(H,47,49,59)(H,50,56,57)
InChIKeyUKGHDJZGIXEGQT-UHFFFAOYSA-N
XLogP5.21
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 55.21
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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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]azetidin-3-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 176695043) is [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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]azetidin-3-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]azetidin-3-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(N2CC(CN3CCC4(CC3)CC(OC(=O)Nc3cc5cc(-c6cnc7c(c6C)N(C)CCO7)c(F)cc5cn3)C4)C2)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]azetidin-3-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 UKGHDJZGIXEGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O7/c1-26-4-5-31(17-33(26)43(58)54(25-55)37-6-7-39(56)50-41(37)57)53-23-28(24-53)22-52-10-8-45(9-11-52)18-32(19-45)61-44(59)49-38-16-29-14-34(36(46)15-30(29)20-47-38)35-21-48-42-40(27(35)2)51(3)12-13-60-42/h4-5,14-17,20-21,25,28,32,37H,6-13,18-19,22-24H2,1-3H3,(H,47,49,59)(H,50,56,57).
What are the key properties of [7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylphenyl]azetidin-3-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]azetidin-3-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 832.93 g/mol, XLogP of 5.21, 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]azetidin-3-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 176695043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).