(1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H26ClN3O2 — CID 7143916

About (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 7143916) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 7143916
• Molecular Formula: C23H26ClN3O2
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.17
• IUPAC Name: (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C23H26ClN3O2/c1-15(2)25-23(29)26-12-17-11-19(14-26)21-10-7-18(22(28)27(21)13-17)6-3-16-4-8-20(24)9-5-16/h3-10,15,17,19H,11-14H2,1-2H3,(H,25,29)/b6-3+/t17-,19+/m0/s1
• InChIKey: MMXCSGNKVZUBFL-LPRVLWEOSA-N
• XLogP: 4.21
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 7143916) is (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is MMXCSGNKVZUBFL-LPRVLWEOSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-15(2)25-23(29)26-12-17-11-19(14-26)21-10-7-18(22(28)27(21)13-17)6-3-16-4-8-20(24)9-5-16/h3-10,15,17,19H,11-14H2,1-2H3,(H,25,29)/b6-3+/t17-,19+/m0/s1.

What are the key properties of (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 7143916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).