N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C23H16ClFN6O2 — CID 139330375

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3nnc(Cc4cc(F)c5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/C23H16ClFN6O2/c24-16-9-15-6-13(7-18(25)20(15)28-11-16)8-19-30-31-23(33-19)22(32)29-10-12-1-2-17-14(5-12)3-4-27-21(17)26/h1-7,9,11H,8,10H2,(H2,26,27)(H,29,32)
InChIKeyBGWDHXHOQKFLQK-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.06
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 139330375) has the molecular formula C23H16ClFN6O2 and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID139330375
Molecular FormulaC23H16ClFN6O2
Molecular Weight462.87 g/mol
Exact Mass462.10
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3nnc(Cc4cc(F)c5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/C23H16ClFN6O2/c24-16-9-15-6-13(7-18(25)20(15)28-11-16)8-19-30-31-23(33-19)22(32)29-10-12-1-2-17-14(5-12)3-4-27-21(17)26/h1-7,9,11H,8,10H2,(H2,26,27)(H,29,32)
InChIKeyBGWDHXHOQKFLQK-UHFFFAOYSA-N
XLogP4.06
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 139330375) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is Nc1nccc2cc(CNC(=O)c3nnc(Cc4cc(F)c5ncc(Cl)cc5c4)o3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is BGWDHXHOQKFLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2/c24-16-9-15-6-13(7-18(25)20(15)28-11-16)8-19-30-31-23(33-19)22(32)29-10-12-1-2-17-14(5-12)3-4-27-21(17)26/h1-7,9,11H,8,10H2,(H2,26,27)(H,29,32).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 462.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 139330375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).