2-(16-chloro-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]-4,5-dihydro-1,3-oxazole

C22H14ClF3N6O — CID 142401676

IUPAC2-(16-chloro-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]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1ccc(C2COC(c3ncn4c3Cc3cnnn3-c3cc(Cl)ccc3-4)=N2)cc1
InChIInChI=1S/C22H14ClF3N6O/c23-14-5-6-17-18(7-14)32-15(9-28-30-32)8-19-20(27-11-31(17)19)21-29-16(10-33-21)12-1-3-13(4-2-12)22(24,25)26/h1-7,9,11,16H,8,10H2
InChIKeyWXOBPMCUPMIIDW-UHFFFAOYSA-N
MW470.84 g/mol
LogP4.55
Rot. Bonds2

About 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole

2-(16-chloro-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]-4,5-dihydro-1,3-oxazole (PubChem CID 142401676) has the molecular formula C22H14ClF3N6O and a molecular weight of 470.84 g/mol. Its IUPAC name is 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(16-chloro-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]-4,5-dihydro-1,3-oxazole
PubChem CID142401676
Molecular FormulaC22H14ClF3N6O
Molecular Weight470.84 g/mol
Exact Mass470.09
IUPAC Name2-(16-chloro-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]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1ccc(C2COC(c3ncn4c3Cc3cnnn3-c3cc(Cl)ccc3-4)=N2)cc1
InChIInChI=1S/C22H14ClF3N6O/c23-14-5-6-17-18(7-14)32-15(9-28-30-32)8-19-20(27-11-31(17)19)21-29-16(10-33-21)12-1-3-13(4-2-12)22(24,25)26/h1-7,9,11,16H,8,10H2
InChIKeyWXOBPMCUPMIIDW-UHFFFAOYSA-N
XLogP4.55
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole (CID 142401676) is 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1ccc(C2COC(c3ncn4c3Cc3cnnn3-c3cc(Cl)ccc3-4)=N2)cc1.
What is the InChIKey of 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole?
The InChIKey is WXOBPMCUPMIIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O/c23-14-5-6-17-18(7-14)32-15(9-28-30-32)8-19-20(27-11-31(17)19)21-29-16(10-33-21)12-1-3-13(4-2-12)22(24,25)26/h1-7,9,11,16H,8,10H2.
What are the key properties of 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole?
2-(16-chloro-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]-4,5-dihydro-1,3-oxazole has a molecular weight of 470.84 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-chloro-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]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 142401676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).