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

C32H35N3O4 — CID 86683592

IUPACtert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(C3CCC3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C32H35N3O4/c1-31(2,3)39-30(37)34-32(17-8-18-32)23-15-13-22(14-16-23)28-25(21-9-5-4-6-10-21)19-26-29(33-28)38-20-27(36)35(26)24-11-7-12-24/h4-6,9-10,13-16,19,24H,7-8,11-12,17-18,20H2,1-3H3,(H,34,37)
InChIKeyKNFPHSRIRLYVMG-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.60
Rot. Bonds5

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

tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate (PubChem CID 86683592) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
PubChem CID86683592
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Nametert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(C3CCC3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C32H35N3O4/c1-31(2,3)39-30(37)34-32(17-8-18-32)23-15-13-22(14-16-23)28-25(21-9-5-4-6-10-21)19-26-29(33-28)38-20-27(36)35(26)24-11-7-12-24/h4-6,9-10,13-16,19,24H,7-8,11-12,17-18,20H2,1-3H3,(H,34,37)
InChIKeyKNFPHSRIRLYVMG-UHFFFAOYSA-N
XLogP6.60
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.60
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-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate (CID 86683592) is tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(C3CCC3)C(=O)CO4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is KNFPHSRIRLYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-31(2,3)39-30(37)34-32(17-8-18-32)23-15-13-22(14-16-23)28-25(21-9-5-4-6-10-21)19-26-29(33-28)38-20-27(36)35(26)24-11-7-12-24/h4-6,9-10,13-16,19,24H,7-8,11-12,17-18,20H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 6.60, 5 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-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 86683592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).