2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

C18H17ClFN7O3 — CID 91527204

IUPAC2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCC12CC(CN1c1cc(-c3nnn(CC(=O)O)n3)on1)N(c1cc(F)ccc1Cl)C2
InChIInChI=1S/C18H17ClFN7O3/c1-18-6-11(25(9-18)13-4-10(20)2-3-12(13)19)7-26(18)15-5-14(30-23-15)17-21-24-27(22-17)8-16(28)29/h2-5,11H,6-9H2,1H3,(H,28,29)
InChIKeyCGIBNPSMJJQFFW-UHFFFAOYSA-N
MW433.83 g/mol
LogP2.06
Rot. Bonds5

About 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 91527204) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID91527204
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCC12CC(CN1c1cc(-c3nnn(CC(=O)O)n3)on1)N(c1cc(F)ccc1Cl)C2
InChIInChI=1S/C18H17ClFN7O3/c1-18-6-11(25(9-18)13-4-10(20)2-3-12(13)19)7-26(18)15-5-14(30-23-15)17-21-24-27(22-17)8-16(28)29/h2-5,11H,6-9H2,1H3,(H,28,29)
InChIKeyCGIBNPSMJJQFFW-UHFFFAOYSA-N
XLogP2.06
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[3-[4-(5-fluoro-2-methylbenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539741
2-[5-(3-piperazin-1-yl-1,2-oxazol-5-yl)tetrazol-2-yl]acetic acid
CID 68754005
2-[5-[3-[4-[2-(1-methylcyclopropyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539924
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321691
1-[5-[3-[4-(2-ethyl-5-fluorobenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539862
3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid
CID 91574152
2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321725
2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 158005296
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
CID 58042968

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (CID 91527204) is 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is CC12CC(CN1c1cc(-c3nnn(CC(=O)O)n3)on1)N(c1cc(F)ccc1Cl)C2.
What is the InChIKey of 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is CGIBNPSMJJQFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c1-18-6-11(25(9-18)13-4-10(20)2-3-12(13)19)7-26(18)15-5-14(30-23-15)17-21-24-27(22-17)8-16(28)29/h2-5,11H,6-9H2,1H3,(H,28,29).
What are the key properties of 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 433.83 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 91527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).