2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole

C23H15F3N6O — CID 135139532

IUPAC2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(C(F)(F)F)cc4)co3)ncn1-2
InChIInChI=1S/C23H15F3N6O/c1-13-2-7-18-19(8-13)32-16(10-28-30-32)9-20-21(27-12-31(18)20)22-29-17(11-33-22)14-3-5-15(6-4-14)23(24,25)26/h2-8,10-12H,9H2,1H3
InChIKeyCELLPBPQBQXEDL-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.01
Rot. Bonds2

About 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole

2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 135139532) has the molecular formula C23H15F3N6O and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID135139532
Molecular FormulaC23H15F3N6O
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC Name2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(C(F)(F)F)cc4)co3)ncn1-2
InChIInChI=1S/C23H15F3N6O/c1-13-2-7-18-19(8-13)32-16(10-28-30-32)9-20-21(27-12-31(18)20)22-29-17(11-33-22)14-3-5-15(6-4-14)23(24,25)26/h2-8,10-12H,9H2,1H3
InChIKeyCELLPBPQBQXEDL-UHFFFAOYSA-N
XLogP5.01
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole (CID 135139532) is 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole is Cc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(C(F)(F)F)cc4)co3)ncn1-2.
What is the InChIKey of 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is CELLPBPQBQXEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O/c1-13-2-7-18-19(8-13)32-16(10-28-30-32)9-20-21(27-12-31(18)20)22-29-17(11-33-22)14-3-5-15(6-4-14)23(24,25)26/h2-8,10-12H,9H2,1H3.
What are the key properties of 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 448.41 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 135139532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).