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

C23H15F3N6O2 — CID 135142022

IUPAC2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCOc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4cccc(C(F)(F)F)c4)co3)ncn1-2
InChIInChI=1S/C23H15F3N6O2/c1-33-16-5-6-18-19(9-16)32-15(10-28-30-32)8-20-21(27-12-31(18)20)22-29-17(11-34-22)13-3-2-4-14(7-13)23(24,25)26/h2-7,9-12H,8H2,1H3
InChIKeyLSYUIIYMOOIWRX-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.71
Rot. Bonds3

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

2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 135142022) has the molecular formula C23H15F3N6O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID135142022
Molecular FormulaC23H15F3N6O2
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCOc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4cccc(C(F)(F)F)c4)co3)ncn1-2
InChIInChI=1S/C23H15F3N6O2/c1-33-16-5-6-18-19(9-16)32-15(10-28-30-32)8-20-21(27-12-31(18)20)22-29-17(11-34-22)13-3-2-4-14(7-13)23(24,25)26/h2-7,9-12H,8H2,1H3
InChIKeyLSYUIIYMOOIWRX-UHFFFAOYSA-N
XLogP4.71
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole (CID 135142022) is 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole is COc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4cccc(C(F)(F)F)c4)co3)ncn1-2.
What is the InChIKey of 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is LSYUIIYMOOIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O2/c1-33-16-5-6-18-19(9-16)32-15(10-28-30-32)8-20-21(27-12-31(18)20)22-29-17(11-34-22)13-3-2-4-14(7-13)23(24,25)26/h2-7,9-12H,8H2,1H3.
What are the key properties of 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 464.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methoxy-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-[3-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 135142022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).