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

C26H23ClFN7O4 — CID 162758132

IUPACN-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide
SMILESCC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F
InChIInChI=1S/C26H23ClFN7O4/c1-17(36)21-9-8-20(13-22(21)28)30-26(37)25(11-18-5-3-2-4-6-18)35-16-38-34(15-39-35)24-12-19(27)7-10-23(24)33-14-29-31-32-33/h2-10,12-14,25H,11,15-16H2,1H3,(H,30,37)
InChIKeyLQKGUKGAXWIDNX-UHFFFAOYSA-N
MW551.97 g/mol
LogP3.81
Rot. Bonds8

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

N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide (PubChem CID 162758132) has the molecular formula C26H23ClFN7O4 and a molecular weight of 551.97 g/mol. Its IUPAC name is N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide
PubChem CID162758132
Molecular FormulaC26H23ClFN7O4
Molecular Weight551.97 g/mol
Exact Mass551.15
IUPAC NameN-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide
SMILESCC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F
InChIInChI=1S/C26H23ClFN7O4/c1-17(36)21-9-8-20(13-22(21)28)30-26(37)25(11-18-5-3-2-4-6-18)35-16-38-34(15-39-35)24-12-19(27)7-10-23(24)33-14-29-31-32-33/h2-10,12-14,25H,11,15-16H2,1H3,(H,30,37)
InChIKeyLQKGUKGAXWIDNX-UHFFFAOYSA-N
XLogP3.81
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide (CID 162758132) is N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide is CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F.
What is the InChIKey of N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide?
The InChIKey is LQKGUKGAXWIDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O4/c1-17(36)21-9-8-20(13-22(21)28)30-26(37)25(11-18-5-3-2-4-6-18)35-16-38-34(15-39-35)24-12-19(27)7-10-23(24)33-14-29-31-32-33/h2-10,12-14,25H,11,15-16H2,1H3,(H,30,37).
What are the key properties of N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide?
N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide has a molecular weight of 551.97 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 162758132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).