N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C25H21Cl2N9O2 — CID 66744150

About N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66744150) has the molecular formula C25H21Cl2N9O2 and a molecular weight of 550.41 g/mol. Its IUPAC name is N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 66744150
• Molecular Formula: C25H21Cl2N9O2
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.12
• IUPAC Name: N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CC=CCNC(=O)Nc2ccccc2-c2nc1[nH]c2Cl
• InChI: InChI=1S/C25H21Cl2N9O2/c26-16-9-10-20(36-14-29-34-35-36)15(13-16)8-11-21(37)30-19-7-3-4-12-28-25(38)31-18-6-2-1-5-17(18)22-23(27)33-24(19)32-22/h1-6,8-11,13-14,19H,7,12H2,(H,30,37)(H,32,33)(H2,28,31,38)
• InChIKey: PQCXTKRXZGLBOJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 142.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 66744150) is N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CC=CCNC(=O)Nc2ccccc2-c2nc1[nH]c2Cl.

What is the InChIKey of N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is PQCXTKRXZGLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N9O2/c26-16-9-10-20(36-14-29-34-35-36)15(13-16)8-11-21(37)30-19-7-3-4-12-28-25(38)31-18-6-2-1-5-17(18)22-23(27)33-24(19)32-22/h1-6,8-11,13-14,19H,7,12H2,(H,30,37)(H,32,33)(H2,28,31,38).

What are the key properties of N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 550.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(18-chloro-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66744150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).