5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole

C22H15ClFN7O — CID 146366685

IUPAC5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C22H15ClFN7O/c1-12-26-22(32-28-12)21-20-10-18-16(8-13-2-5-15(24)6-3-13)27-29-31(18)19-9-14(23)4-7-17(19)30(20)11-25-21/h2-7,9,11H,8,10H2,1H3
InChIKeyOPTNGVFTKGBNQC-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.10
Rot. Bonds3

About 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole

5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 146366685) has the molecular formula C22H15ClFN7O and a molecular weight of 447.86 g/mol. Its IUPAC name is 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID146366685
Molecular FormulaC22H15ClFN7O
Molecular Weight447.86 g/mol
Exact Mass447.10
IUPAC Name5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C22H15ClFN7O/c1-12-26-22(32-28-12)21-20-10-18-16(8-13-2-5-15(24)6-3-13)27-29-31(18)19-9-14(23)4-7-17(19)30(20)11-25-21/h2-7,9,11H,8,10H2,1H3
InChIKeyOPTNGVFTKGBNQC-UHFFFAOYSA-N
XLogP4.10
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole (CID 146366685) is 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(Cl)ccc2-3)n1.
What is the InChIKey of 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is OPTNGVFTKGBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O/c1-12-26-22(32-28-12)21-20-10-18-16(8-13-2-5-15(24)6-3-13)27-29-31(18)19-9-14(23)4-7-17(19)30(20)11-25-21/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole?
5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 447.86 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16-chloro-5-[(4-fluorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 146366685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).