(E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C26H22Cl2N8O3 — CID 122575778

About (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 122575778) has the molecular formula C26H22Cl2N8O3 and a molecular weight of 565.42 g/mol. Its IUPAC name is (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 122575778
• Molecular Formula: C26H22Cl2N8O3
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.12
• IUPAC Name: (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2c(c1)OCCNC(=O)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2nnc1Cl
• InChI: InChI=1S/C26H22Cl2N8O3/c1-15-2-5-18-21-12-19(26(28)33-32-21)20(13-25(38)29-8-9-39-23(18)10-15)31-24(37)7-3-16-11-17(27)4-6-22(16)36-14-30-34-35-36/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,29,38)(H,31,37)/b7-3+
• InChIKey: JJURJBXMYPTDBR-XVNBXDOJSA-N
• XLogP: 3.50
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 122575778) is (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc2c(c1)OCCNC(=O)CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2nnc1Cl.

What is the InChIKey of (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is JJURJBXMYPTDBR-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H22Cl2N8O3/c1-15-2-5-18-21-12-19(26(28)33-32-21)20(13-25(38)29-8-9-39-23(18)10-15)31-24(37)7-3-16-11-17(27)4-6-22(16)36-14-30-34-35-36/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,29,38)(H,31,37)/b7-3+.

What are the key properties of (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 565.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(16-chloro-5-methyl-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122575778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).