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

C23H21ClN2O4 — CID 92504454

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

(1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 92504454) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 92504454
• Molecular Formula: C23H21ClN2O4
• Molecular Weight: 424.88 g/mol
• Exact Mass: 424.12
• IUPAC Name: (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1
• InChI: InChI=1S/C23H21ClN2O4/c1-29-16-8-6-15(7-9-16)26-13-23-11-10-18(30-23)19(20(23)22(26)28)21(27)25-12-14-4-2-3-5-17(14)24/h2-11,18-20H,12-13H2,1H3,(H,25,27)/t18-,19+,20+,23-/m1/s1
• InChIKey: QAONMRVTLPIMFN-QTDGGUCWSA-N
• XLogP: 2.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.88
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 92504454) is (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1.

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

The InChIKey is QAONMRVTLPIMFN-QTDGGUCWSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-29-16-8-6-15(7-9-16)26-13-23-11-10-18(30-23)19(20(23)22(26)28)21(27)25-12-14-4-2-3-5-17(14)24/h2-11,18-20H,12-13H2,1H3,(H,25,27)/t18-,19+,20+,23-/m1/s1.

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

(1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 424.88 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 92504454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).