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

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

(1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176542521) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is (1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	176542521
Molecular Formula	C23H19ClN2O5
Molecular Weight	438.87 g/mol
Exact Mass	438.10
IUPAC Name	(1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(Nc1ccc2c(c1)OCCO2)C1C2C(=O)N(c3ccc(Cl)cc3)C[C@@]23C=C[C@H]1O3
InChI	InChI=1S/C23H19ClN2O5/c24-13-1-4-15(5-2-13)26-12-23-8-7-17(31-23)19(20(23)22(26)28)21(27)25-14-3-6-16-18(11-14)30-10-9-29-16/h1-8,11,17,19-20H,9-10,12H2,(H,25,27)/t17-,19?,20?,23+/m1/s1
InChIKey	QSIVJBZKVOIPJZ-PLMZWKLBSA-N
XLogP	3.04
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.87
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176542521) is (1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1C2C(=O)N(c3ccc(Cl)cc3)C[C@@]23C=C[C@H]1O3.

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

The InChIKey is QSIVJBZKVOIPJZ-PLMZWKLBSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c24-13-1-4-15(5-2-13)26-12-23-8-7-17(31-23)19(20(23)22(26)28)21(27)25-14-3-6-16-18(11-14)30-10-9-29-16/h1-8,11,17,19-20H,9-10,12H2,(H,25,27)/t17-,19?,20?,23+/m1/s1.

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

(1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 438.87 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176542521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).