2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile

C22H16FN7O2 — CID 142422664

IUPAC2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile
SMILESCn1cnc2ncn(Cc3nc(C4C5C=C(c6ccc(C#N)c(F)c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H16FN7O2/c1-29-9-25-21-19(29)22(31)30(10-26-21)8-17-27-20(28-32-17)18-14-4-13(5-15(14)18)11-2-3-12(7-24)16(23)6-11/h2-4,6,9-10,14-15,18H,5,8H2,1H3
InChIKeyVAMUXLNWFXEYKM-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.39
Rot. Bonds4

About 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile

2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile (PubChem CID 142422664) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile
PubChem CID142422664
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC Name2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile
SMILESCn1cnc2ncn(Cc3nc(C4C5C=C(c6ccc(C#N)c(F)c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H16FN7O2/c1-29-9-25-21-19(29)22(31)30(10-26-21)8-17-27-20(28-32-17)18-14-4-13(5-15(14)18)11-2-3-12(7-24)16(23)6-11/h2-4,6,9-10,14-15,18H,5,8H2,1H3
InChIKeyVAMUXLNWFXEYKM-UHFFFAOYSA-N
XLogP2.39
TPSA115.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile (CID 142422664) is 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile is Cn1cnc2ncn(Cc3nc(C4C5C=C(c6ccc(C#N)c(F)c6)CC54)no3)c(=O)c21.
What is the InChIKey of 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile?
The InChIKey is VAMUXLNWFXEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2/c1-29-9-25-21-19(29)22(31)30(10-26-21)8-17-27-20(28-32-17)18-14-4-13(5-15(14)18)11-2-3-12(7-24)16(23)6-11/h2-4,6,9-10,14-15,18H,5,8H2,1H3.
What are the key properties of 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile?
2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile has a molecular weight of 429.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile is sourced from PubChem (CID 142422664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).