3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H15ClF4N4O4 — CID 146192107

IUPAC3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(-c4ccc(F)cn4)c3o1)C2
InChIInChI=1S/C20H15ClF4N4O4/c21-13-5-12(14-4-1-9(22)6-26-14)16-15(17(13)33-20(23,24)25)27-18(32-16)28-7-10-2-3-11(8-28)29(10)19(30)31/h1,4-6,10-11H,2-3,7-8H2,(H,30,31)
InChIKeyUXDZAPPHRAVHDP-UHFFFAOYSA-N
MW486.81 g/mol
LogP4.91
Rot. Bonds3

About 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146192107) has the molecular formula C20H15ClF4N4O4 and a molecular weight of 486.81 g/mol. Its IUPAC name is 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146192107
Molecular FormulaC20H15ClF4N4O4
Molecular Weight486.81 g/mol
Exact Mass486.07
IUPAC Name3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(-c4ccc(F)cn4)c3o1)C2
InChIInChI=1S/C20H15ClF4N4O4/c21-13-5-12(14-4-1-9(22)6-26-14)16-15(17(13)33-20(23,24)25)27-18(32-16)28-7-10-2-3-11(8-28)29(10)19(30)31/h1,4-6,10-11H,2-3,7-8H2,(H,30,31)
InChIKeyUXDZAPPHRAVHDP-UHFFFAOYSA-N
XLogP4.91
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192064
7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192141
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146191728
tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396388
1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
CID 142396195
3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191706
3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191813
3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191712
3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191649
3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192223
3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192225
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191667

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146192107) is 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(Cl)cc(-c4ccc(F)cn4)c3o1)C2.
What is the InChIKey of 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UXDZAPPHRAVHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O4/c21-13-5-12(14-4-1-9(22)6-26-14)16-15(17(13)33-20(23,24)25)27-18(32-16)28-7-10-2-3-11(8-28)29(10)19(30)31/h1,4-6,10-11H,2-3,7-8H2,(H,30,31).
What are the key properties of 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 486.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-(5-fluoro-2-pyridinyl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146192107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).