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

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

(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98184626) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is (1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	98184626
Molecular Formula	C24H23ClN2O3
Molecular Weight	422.91 g/mol
Exact Mass	422.14
IUPAC Name	(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	Cc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@H]24)O3)cc1
InChI	InChI=1S/C24H23ClN2O3/c1-15-6-8-16(9-7-15)12-26-22(28)20-19-10-11-24(30-19)14-27(23(29)21(20)24)13-17-4-2-3-5-18(17)25/h2-11,19-21H,12-14H2,1H3,(H,26,28)/t19-,20-,21-,24+/m0/s1
InChIKey	VAXHPPLDCFOLCM-IBPRQYQWSA-N
XLogP	3.25
TPSA	58.64 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.91
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98184626) is (1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-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,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@H]24)O3)cc1.

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

The InChIKey is VAXHPPLDCFOLCM-IBPRQYQWSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-15-6-8-16(9-7-15)12-26-22(28)20-19-10-11-24(30-19)14-27(23(29)21(20)24)13-17-4-2-3-5-18(17)25/h2-11,19-21H,12-14H2,1H3,(H,26,28)/t19-,20-,21-,24+/m0/s1.

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

(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 422.91 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98184626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).