7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide

C22H20ClFN4O3 — CID 166508304

IUPAC7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OCF)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2cn1
InChIInChI=1S/C22H20ClFN4O3/c23-15-2-1-12-6-17(25-7-14(12)3-15)18(29)26-22-8-21(9-22,10-22)20-28-27-19(31-20)13-4-16(5-13)30-11-24/h1-3,6-7,13,16H,4-5,8-11H2,(H,26,29)
InChIKeyWWXOKLNYVCWGQU-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.06
Rot. Bonds6

About 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide

7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide (PubChem CID 166508304) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
PubChem CID166508304
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide
SMILESO=C(NC12CC(c3nnc(C4CC(OCF)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2cn1
InChIInChI=1S/C22H20ClFN4O3/c23-15-2-1-12-6-17(25-7-14(12)3-15)18(29)26-22-8-21(9-22,10-22)20-28-27-19(31-20)13-4-16(5-13)30-11-24/h1-3,6-7,13,16H,4-5,8-11H2,(H,26,29)
InChIKeyWWXOKLNYVCWGQU-UHFFFAOYSA-N
XLogP4.06
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide (CID 166508304) is 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide is O=C(NC12CC(c3nnc(C4CC(OCF)C4)o3)(C1)C2)c1cc2ccc(Cl)cc2cn1.
What is the InChIKey of 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
The InChIKey is WWXOKLNYVCWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-15-2-1-12-6-17(25-7-14(12)3-15)18(29)26-22-8-21(9-22,10-22)20-28-27-19(31-20)13-4-16(5-13)30-11-24/h1-3,6-7,13,16H,4-5,8-11H2,(H,26,29).
What are the key properties of 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide?
7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[5-[3-(fluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 166508304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).