(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70709660) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70709660
Molecular Formula	C18H22N4O5
Molecular Weight	374.40 g/mol
Exact Mass	374.16
IUPAC Name	(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CC(=O)NCCN1C[C@]23C=C[C@H](O2)C(C(=O)N(C)Cc2ccon2)C3C1=O
InChI	InChI=1S/C18H22N4O5/c1-11(23)19-6-7-22-10-18-5-3-13(27-18)14(15(18)17(22)25)16(24)21(2)9-12-4-8-26-20-12/h3-5,8,13-15H,6-7,9-10H2,1-2H3,(H,19,23)/t13-,14?,15?,18-/m0/s1
InChIKey	CNOSQJVGGPUZJR-HKLFFYFNSA-N
XLogP	-0.45
TPSA	104.98 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70709660) is (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(=O)NCCN1C[C@]23C=C[C@H](O2)C(C(=O)N(C)Cc2ccon2)C3C1=O.

What is the InChIKey of (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is CNOSQJVGGPUZJR-HKLFFYFNSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11(23)19-6-7-22-10-18-5-3-13(27-18)14(15(18)17(22)25)16(24)21(2)9-12-4-8-26-20-12/h3-5,8,13-15H,6-7,9-10H2,1-2H3,(H,19,23)/t13-,14?,15?,18-/m0/s1.

What are the key properties of (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 374.40 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-(2-acetamidoethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70709660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).