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

C29H31N3O4 — CID 67255234

IUPACtert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC1Oc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc2NC1=O
InChIInChI=1S/C29H31N3O4/c1-18-25(33)30-23-17-22(19-9-6-5-7-10-19)24(31-26(23)35-18)20-11-13-21(14-12-20)29(15-8-16-29)32-27(34)36-28(2,3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,30,33)(H,32,34)
InChIKeyUPMIZDFJDDBRGX-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.04
Rot. Bonds4

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

tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate (PubChem CID 67255234) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
PubChem CID67255234
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Nametert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC1Oc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc2NC1=O
InChIInChI=1S/C29H31N3O4/c1-18-25(33)30-23-17-22(19-9-6-5-7-10-19)24(31-26(23)35-18)20-11-13-21(14-12-20)29(15-8-16-29)32-27(34)36-28(2,3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,30,33)(H,32,34)
InChIKeyUPMIZDFJDDBRGX-UHFFFAOYSA-N
XLogP6.04
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate (CID 67255234) is tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate is CC1Oc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc2NC1=O.
What is the InChIKey of tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is UPMIZDFJDDBRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-18-25(33)30-23-17-22(19-9-6-5-7-10-19)24(31-26(23)35-18)20-11-13-21(14-12-20)29(15-8-16-29)32-27(34)36-28(2,3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,30,33)(H,32,34).
What are the key properties of tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67255234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).