2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole

C23H14F4N6O2 — CID 146366699

IUPAC2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole
SMILESFc1ccc(Cc2nnn3c2Cc2c(-c4ncco4)ncn2-c2ccc(OC(F)(F)F)cc2-3)cc1
InChIInChI=1S/C23H14F4N6O2/c24-14-3-1-13(2-4-14)9-16-18-11-20-21(22-28-7-8-34-22)29-12-32(20)17-6-5-15(35-23(25,26)27)10-19(17)33(18)31-30-16/h1-8,10,12H,9,11H2
InChIKeyGCVPVIRHMLIMEG-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.64
Rot. Bonds4

About 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole

2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole (PubChem CID 146366699) has the molecular formula C23H14F4N6O2 and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole
PubChem CID146366699
Molecular FormulaC23H14F4N6O2
Molecular Weight482.40 g/mol
Exact Mass482.11
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole
SMILESFc1ccc(Cc2nnn3c2Cc2c(-c4ncco4)ncn2-c2ccc(OC(F)(F)F)cc2-3)cc1
InChIInChI=1S/C23H14F4N6O2/c24-14-3-1-13(2-4-14)9-16-18-11-20-21(22-28-7-8-34-22)29-12-32(20)17-6-5-15(35-23(25,26)27)10-19(17)33(18)31-30-16/h1-8,10,12H,9,11H2
InChIKeyGCVPVIRHMLIMEG-UHFFFAOYSA-N
XLogP4.64
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole (CID 146366699) is 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole is Fc1ccc(Cc2nnn3c2Cc2c(-c4ncco4)ncn2-c2ccc(OC(F)(F)F)cc2-3)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole?
The InChIKey is GCVPVIRHMLIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O2/c24-14-3-1-13(2-4-14)9-16-18-11-20-21(22-28-7-8-34-22)29-12-32(20)17-6-5-15(35-23(25,26)27)10-19(17)33(18)31-30-16/h1-8,10,12H,9,11H2.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole?
2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole has a molecular weight of 482.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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]-1,3-oxazole is sourced from PubChem (CID 146366699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).