2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium

C20H23ClN3O3+ — CID 11907889

IUPAC2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O3/c1-23(2)7-8-24-19(25)14-12-9-13(15(14)20(24)26)18-16(12)17(22-27-18)10-3-5-11(21)6-4-10/h3-6,12-16,18H,7-9H2,1-2H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyHSVBWPQKJKLSAT-PTENTFFRSA-O
MW388.88 g/mol
LogP0.45
Rot. Bonds4

About 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium

2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium (PubChem CID 11907889) has the molecular formula C20H23ClN3O3+ and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
PubChem CID11907889
Molecular FormulaC20H23ClN3O3+
Molecular Weight388.88 g/mol
Exact Mass388.14
IUPAC Name2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O3/c1-23(2)7-8-24-19(25)14-12-9-13(15(14)20(24)26)18-16(12)17(22-27-18)10-3-5-11(21)6-4-10/h3-6,12-16,18H,7-9H2,1-2H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyHSVBWPQKJKLSAT-PTENTFFRSA-O
XLogP0.45
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium (CID 11907889) is 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium is C[NH+](C)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium?
The InChIKey is HSVBWPQKJKLSAT-PTENTFFRSA-O. The full InChI is InChI=1S/C20H22ClN3O3/c1-23(2)7-8-24-19(25)14-12-9-13(15(14)20(24)26)18-16(12)17(22-27-18)10-3-5-11(21)6-4-10/h3-6,12-16,18H,7-9H2,1-2H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1.
What are the key properties of 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium?
2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium has a molecular weight of 388.88 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium is sourced from PubChem (CID 11907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).