1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C22H23ClFN3O2 — CID 135633588

IUPAC1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2
InChIInChI=1S/C22H23ClFN3O2/c1-14(28)27-10-8-22(9-11-27)25-19(15-6-7-18(24)17(23)12-15)13-20(26-22)16-4-2-3-5-21(16)29/h2-7,12,19,25,29H,8-11,13H2,1H3
InChIKeyAFKBTOXBXKNIPG-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.05
Rot. Bonds2

About 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 135633588) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID135633588
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2
InChIInChI=1S/C22H23ClFN3O2/c1-14(28)27-10-8-22(9-11-27)25-19(15-6-7-18(24)17(23)12-15)13-20(26-22)16-4-2-3-5-21(16)29/h2-7,12,19,25,29H,8-11,13H2,1H3
InChIKeyAFKBTOXBXKNIPG-UHFFFAOYSA-N
XLogP4.05
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5-Chloro-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-piperazin-1-ylethanone
CID 101896439
Ethyl 4-(3-chloro-4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 135633587
1-[2-(5-Chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 136040645
Ethyl 2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 46246096
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 49668177
4-Chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197681
Ethyl 4-(5-chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 53197682
Ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 136040644
2-[4-(2,5-Difluorophenyl)-9-(propan-2-YL)-1,5,9-triazaspiro[5.5]undec-1-EN-2-YL]phenol
CID 136040656
Ethyl 4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 136040657
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-en-9-yl]ethanone
CID 46246167
1-[4-(5-Chloro-2-hydroxyphenyl)-2-phenyl-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 53197676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 135633588) is 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is CC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is AFKBTOXBXKNIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-14(28)27-10-8-22(9-11-27)25-19(15-6-7-18(24)17(23)12-15)13-20(26-22)16-4-2-3-5-21(16)29/h2-7,12,19,25,29H,8-11,13H2,1H3.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 415.90 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 135633588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).