ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate

C17H20N2O3 — CID 135367920

IUPACethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2noc(-c3ccccc3C)c2CC1
InChIInChI=1S/C17H20N2O3/c1-3-21-17(20)19-10-8-14-15(9-11-19)18-22-16(14)13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3
InChIKeyPQSOMSFQIXIGSZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.21
Rot. Bonds2

About ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate

ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate (PubChem CID 135367920) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate
PubChem CID135367920
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2noc(-c3ccccc3C)c2CC1
InChIInChI=1S/C17H20N2O3/c1-3-21-17(20)19-10-8-14-15(9-11-19)18-22-16(14)13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3
InChIKeyPQSOMSFQIXIGSZ-UHFFFAOYSA-N
XLogP3.21
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate (CID 135367920) is ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate is CCOC(=O)N1CCc2noc(-c3ccccc3C)c2CC1.
What is the InChIKey of ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is PQSOMSFQIXIGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-21-17(20)19-10-8-14-15(9-11-19)18-22-16(14)13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate?
ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 135367920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).