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

C26H22ClFN8O2 — CID 66744664

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide (PubChem CID 66744664) has the molecular formula C26H22ClFN8O2 and a molecular weight of 532.97 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide
• PubChem CID: 66744664
• Molecular Formula: C26H22ClFN8O2
• Molecular Weight: 532.97 g/mol
• Exact Mass: 532.15
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CC=CCCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2
• InChI: InChI=1S/C26H22ClFN8O2/c27-17-7-10-23(36-15-30-34-35-36)16(12-17)6-11-25(38)31-20-4-2-1-3-5-24(37)32-21-13-18(28)8-9-19(21)22-14-29-26(20)33-22/h1-2,6-15,20H,3-5H2,(H,29,33)(H,31,38)(H,32,37)
• InChIKey: SPZHLCDTPUIUDK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.97
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide (CID 66744664) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide.

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

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CC=CCCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2.

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

The InChIKey is SPZHLCDTPUIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN8O2/c27-17-7-10-23(36-15-30-34-35-36)16(12-17)6-11-25(38)31-20-4-2-1-3-5-24(37)32-21-13-18(28)8-9-19(21)22-14-29-26(20)33-22/h1-2,6-15,20H,3-5H2,(H,29,33)(H,31,38)(H,32,37).

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide has a molecular weight of 532.97 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl)prop-2-enamide is sourced from PubChem (CID 66744664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).