N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C18H22N2O5 — CID 4257437

IUPACN-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC
InChIInChI=1S/C18H22N2O5/c1-22-14-9-11(10-15(23-2)17(14)24-3)19-18(21)16-12-7-5-4-6-8-13(12)25-20-16/h9-10H,4-8H2,1-3H3,(H,19,21)
InChIKeyYEEMVDBMVGXPSD-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.22
Rot. Bonds5

About N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 4257437) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID4257437
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC NameN-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC
InChIInChI=1S/C18H22N2O5/c1-22-14-9-11(10-15(23-2)17(14)24-3)19-18(21)16-12-7-5-4-6-8-13(12)25-20-16/h9-10H,4-8H2,1-3H3,(H,19,21)
InChIKeyYEEMVDBMVGXPSD-UHFFFAOYSA-N
XLogP3.22
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 4257437) is N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is COc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC.
What is the InChIKey of N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is YEEMVDBMVGXPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-22-14-9-11(10-15(23-2)17(14)24-3)19-18(21)16-12-7-5-4-6-8-13(12)25-20-16/h9-10H,4-8H2,1-3H3,(H,19,21).
What are the key properties of N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 4257437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).