tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H20N2O4 — CID 68578732

IUPACtert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2-c2cnoc2)C1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)19-7-8-21-15-12(10-19)5-4-6-14(15)13-9-18-22-11-13/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyAQQRPBXKAXOMED-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578732) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578732
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2-c2cnoc2)C1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)19-7-8-21-15-12(10-19)5-4-6-14(15)13-9-18-22-11-13/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyAQQRPBXKAXOMED-UHFFFAOYSA-N
XLogP3.47
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 171833487
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 121339177
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578732) is tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(cccc2-c2cnoc2)C1.
What is the InChIKey of tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is AQQRPBXKAXOMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(20)19-7-8-21-15-12(10-19)5-4-6-14(15)13-9-18-22-11-13/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).