tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate

C17H20F3N3O5 — CID 71863286

IUPACtert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C17H20F3N3O5/c1-8(21-15(26)28-16(2,3)4)14(25)23-11-6-9(17(18,19)20)5-10-13(11)27-7-12(24)22-10/h5-6,8H,7H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyPKWRVEMYCHIPKA-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate (PubChem CID 71863286) has the molecular formula C17H20F3N3O5 and a molecular weight of 403.36 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate
PubChem CID71863286
Molecular FormulaC17H20F3N3O5
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Nametert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C17H20F3N3O5/c1-8(21-15(26)28-16(2,3)4)14(25)23-11-6-9(17(18,19)20)5-10-13(11)27-7-12(24)22-10/h5-6,8H,7H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyPKWRVEMYCHIPKA-UHFFFAOYSA-N
XLogP2.89
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]-1,3-thiazole-5-carboxamide
CID 126789045
tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 77456456
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[(2S)-1-(cyclopenta-1,2,4-trien-1-ylamino)-1-oxopropan-2-yl]carbamate
CID 177422832
2-(4-fluorophenoxy)-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)acetamide
CID 110729688
N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-5-oxopyrrolidine-2-carboxamide
CID 110744799
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
CID 123183364
CID 123183364
1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
CID 53476470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate (CID 71863286) is tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate?
The InChIKey is PKWRVEMYCHIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O5/c1-8(21-15(26)28-16(2,3)4)14(25)23-11-6-9(17(18,19)20)5-10-13(11)27-7-12(24)22-10/h5-6,8H,7H2,1-4H3,(H,21,26)(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate has a molecular weight of 403.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 71863286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).