N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C25H20Cl2N8O3 — CID 137092806

About N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 137092806) has the molecular formula C25H20Cl2N8O3 and a molecular weight of 551.39 g/mol. Its IUPAC name is N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 137092806
• Molecular Formula: C25H20Cl2N8O3
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)Nc1cccc2c1-c1nc([nH]c1Cl)CCC=CCOC(=O)N2
• InChI: InChI=1S/C25H20Cl2N8O3/c26-16-9-10-19(35-14-28-33-34-35)15(13-16)8-11-21(36)29-17-5-4-6-18-22(17)23-24(27)32-20(31-23)7-2-1-3-12-38-25(37)30-18/h1,3-6,8-11,13-14H,2,7,12H2,(H,29,36)(H,30,37)(H,31,32)
• InChIKey: QLICKCNTPBIDLM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 137092806) is N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)Nc1cccc2c1-c1nc([nH]c1Cl)CCC=CCOC(=O)N2.

What is the InChIKey of N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is QLICKCNTPBIDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N8O3/c26-16-9-10-19(35-14-28-33-34-35)15(13-16)8-11-21(36)29-17-5-4-6-18-22(17)23-24(27)32-20(31-23)7-2-1-3-12-38-25(37)30-18/h1,3-6,8-11,13-14H,2,7,12H2,(H,29,36)(H,30,37)(H,31,32).

What are the key properties of N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 551.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(18-chloro-9-oxo-10-oxa-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 137092806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).