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-propyl-1,2,4-oxadiazole

C24H19ClFN7O — CID 146366820

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-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C24H19ClFN7O/c1-2-3-22-28-24(34-30-22)23-21-12-19-17(10-14-4-7-16(26)8-5-14)29-31-33(19)20-11-15(25)6-9-18(20)32(21)13-27-23/h4-9,11,13H,2-3,10,12H2,1H3
InChIKeyOAQCBPBFGFBWKB-UHFFFAOYSA-N
MW475.92 g/mol
LogP4.74
Rot. Bonds5

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-propyl-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-propyl-1,2,4-oxadiazole (PubChem CID 146366820) has the molecular formula C24H19ClFN7O and a molecular weight of 475.92 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-propyl-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-propyl-1,2,4-oxadiazole
PubChem CID146366820
Molecular FormulaC24H19ClFN7O
Molecular Weight475.92 g/mol
Exact Mass475.13
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-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C24H19ClFN7O/c1-2-3-22-28-24(34-30-22)23-21-12-19-17(10-14-4-7-16(26)8-5-14)29-31-33(19)20-11-15(25)6-9-18(20)32(21)13-27-23/h4-9,11,13H,2-3,10,12H2,1H3
InChIKeyOAQCBPBFGFBWKB-UHFFFAOYSA-N
XLogP4.74
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.74
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-propyl-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-propyl-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-propyl-1,2,4-oxadiazole (CID 146366820) 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-propyl-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-propyl-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-propyl-1,2,4-oxadiazole is CCCc1noc(-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-propyl-1,2,4-oxadiazole?
The InChIKey is OAQCBPBFGFBWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7O/c1-2-3-22-28-24(34-30-22)23-21-12-19-17(10-14-4-7-16(26)8-5-14)29-31-33(19)20-11-15(25)6-9-18(20)32(21)13-27-23/h4-9,11,13H,2-3,10,12H2,1H3.
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-propyl-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-propyl-1,2,4-oxadiazole has a molecular weight of 475.92 g/mol, XLogP of 4.74, 5 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-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 146366820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).