7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide

C21H18BrF3N4O3 — CID 167268074

IUPAC7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1cc2ccc(Br)cc2cn1
InChIInChI=1S/C21H18BrF3N4O3/c1-11(27-19(30)17-9-12-3-4-15(22)6-14(12)10-26-17)2-5-18-28-29-20(31-18)13-7-16(8-13)32-21(23,24)25/h3-4,6,9-10,13,16H,1-2,5,7-8H2,(H,27,30)
InChIKeyGDNMUFVDDIWOBB-UHFFFAOYSA-N
MW511.30 g/mol
LogP5.04
Rot. Bonds7

About 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide

7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide (PubChem CID 167268074) has the molecular formula C21H18BrF3N4O3 and a molecular weight of 511.30 g/mol. Its IUPAC name is 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide
PubChem CID167268074
Molecular FormulaC21H18BrF3N4O3
Molecular Weight511.30 g/mol
Exact Mass510.05
IUPAC Name7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1cc2ccc(Br)cc2cn1
InChIInChI=1S/C21H18BrF3N4O3/c1-11(27-19(30)17-9-12-3-4-15(22)6-14(12)10-26-17)2-5-18-28-29-20(31-18)13-7-16(8-13)32-21(23,24)25/h3-4,6,9-10,13,16H,1-2,5,7-8H2,(H,27,30)
InChIKeyGDNMUFVDDIWOBB-UHFFFAOYSA-N
XLogP5.04
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide (CID 167268074) is 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide is C=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC(=O)c1cc2ccc(Br)cc2cn1.
What is the InChIKey of 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide?
The InChIKey is GDNMUFVDDIWOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O3/c1-11(27-19(30)17-9-12-3-4-15(22)6-14(12)10-26-17)2-5-18-28-29-20(31-18)13-7-16(8-13)32-21(23,24)25/h3-4,6,9-10,13,16H,1-2,5,7-8H2,(H,27,30).
What are the key properties of 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide?
7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide has a molecular weight of 511.30 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 167268074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).