(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C24H21ClN2O3 — CID 98072854

About (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 98072854) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 98072854
• Molecular Formula: C24H21ClN2O3
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.12
• IUPAC Name: (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4C(c5ccc(Cl)cc5)=NO[C@H]34)[C@@H]2C1=O
• InChI: InChI=1S/C24H21ClN2O3/c1-11-4-3-5-12(2)21(11)27-23(28)17-15-10-16(18(17)24(27)29)22-19(15)20(26-30-22)13-6-8-14(25)9-7-13/h3-9,15-19,22H,10H2,1-2H3/t15-,16-,17-,18-,19-,22+/m0/s1
• InChIKey: BIMUPEXFTASKMN-ZXLNZJBRSA-N
• XLogP: 4.13
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 98072854) is (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4C(c5ccc(Cl)cc5)=NO[C@H]34)[C@@H]2C1=O.

What is the InChIKey of (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is BIMUPEXFTASKMN-ZXLNZJBRSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-11-4-3-5-12(2)21(11)27-23(28)17-15-10-16(18(17)24(27)29)22-19(15)20(26-30-22)13-6-8-14(25)9-7-13/h3-9,15-19,22H,10H2,1-2H3/t15-,16-,17-,18-,19-,22+/m0/s1.

What are the key properties of (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 420.90 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 98072854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).