tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate

C29H32FN3O3 — CID 67256262

IUPACtert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
SMILESCN1CCOc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H32FN3O3/c1-28(2,3)36-27(34)32-29(14-5-15-29)21-10-6-20(7-11-21)25-23(19-8-12-22(30)13-9-19)18-24-26(31-25)35-17-16-33(24)4/h6-13,18H,5,14-17H2,1-4H3,(H,32,34)
InChIKeyVMASRURCSOUGBY-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 67256262) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
PubChem CID67256262
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
SMILESCN1CCOc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H32FN3O3/c1-28(2,3)36-27(34)32-29(14-5-15-29)21-10-6-20(7-11-21)25-23(19-8-12-22(30)13-9-19)18-24-26(31-25)35-17-16-33(24)4/h6-13,18H,5,14-17H2,1-4H3,(H,32,34)
InChIKeyVMASRURCSOUGBY-UHFFFAOYSA-N
XLogP6.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate (CID 67256262) is tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate is CN1CCOc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is VMASRURCSOUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-28(2,3)36-27(34)32-29(14-5-15-29)21-10-6-20(7-11-21)25-23(19-8-12-22(30)13-9-19)18-24-26(31-25)35-17-16-33(24)4/h6-13,18H,5,14-17H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 489.59 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[7-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67256262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).