tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C23H26N6O4 — CID 67094212

IUPACtert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1cccc(C(=O)n2nc(N)nc2Nc2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)c1
InChIInChI=1S/C23H26N6O4/c1-14-6-5-7-15(12-14)19(30)29-21(26-20(24)27-29)25-16-8-9-18-17(13-16)28(10-11-32-18)22(31)33-23(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H3,24,25,26,27)
InChIKeyNFSWGQUVCBUBBJ-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 67094212) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID67094212
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Nametert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1cccc(C(=O)n2nc(N)nc2Nc2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)c1
InChIInChI=1S/C23H26N6O4/c1-14-6-5-7-15(12-14)19(30)29-21(26-20(24)27-29)25-16-8-9-18-17(13-16)28(10-11-32-18)22(31)33-23(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H3,24,25,26,27)
InChIKeyNFSWGQUVCBUBBJ-UHFFFAOYSA-N
XLogP3.73
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 142429031
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
CID 84609317
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55918860
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 67094212) is tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is Cc1cccc(C(=O)n2nc(N)nc2Nc2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)c1.
What is the InChIKey of tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is NFSWGQUVCBUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-14-6-5-7-15(12-14)19(30)29-21(26-20(24)27-29)25-16-8-9-18-17(13-16)28(10-11-32-18)22(31)33-23(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H3,24,25,26,27).
What are the key properties of tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 67094212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).