2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide

C26H23ClFN9O3 — CID 162758070

About 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide

2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide (PubChem CID 162758070) has the molecular formula C26H23ClFN9O3 and a molecular weight of 563.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• PubChem CID: 162758070
• Molecular Formula: C26H23ClFN9O3
• Molecular Weight: 563.98 g/mol
• Exact Mass: 563.16
• IUPAC Name: 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(Cc3ccc(F)cc3)N3CON(c4cc(Cl)ccc4-n4cnnn4)CO3)ccc2n1
• InChI: InChI=1S/C26H23ClFN9O3/c1-34-13-18-11-21(7-8-22(18)31-34)30-26(38)25(10-17-2-5-20(28)6-3-17)37-16-39-36(15-40-37)24-12-19(27)4-9-23(24)35-14-29-32-33-35/h2-9,11-14,25H,10,15-16H2,1H3,(H,30,38)
• InChIKey: OWCBVZCUTJLFJB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.98
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide (CID 162758070) is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide is Cn1cc2cc(NC(=O)C(Cc3ccc(F)cc3)N3CON(c4cc(Cl)ccc4-n4cnnn4)CO3)ccc2n1.

What is the InChIKey of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The InChIKey is OWCBVZCUTJLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN9O3/c1-34-13-18-11-21(7-8-22(18)31-34)30-26(38)25(10-17-2-5-20(28)6-3-17)37-16-39-36(15-40-37)24-12-19(27)4-9-23(24)35-14-29-32-33-35/h2-9,11-14,25H,10,15-16H2,1H3,(H,30,38).

What are the key properties of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 563.98 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 162758070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).