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

C23H14F4N6O — CID 135139534

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C(F)(F)F)c4)co3)ncn1-2
InChIInChI=1S/C23H14F4N6O/c1-12-2-5-18-19(6-12)33-14(9-29-31-33)8-20-21(28-11-32(18)20)22-30-17(10-34-22)13-3-4-16(24)15(7-13)23(25,26)27/h2-7,9-11H,8H2,1H3
InChIKeyPPMQZAMPZDSYPS-UHFFFAOYSA-N
MW466.40 g/mol
LogP5.15
Rot. Bonds2

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

4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole (PubChem CID 135139534) has the molecular formula C23H14F4N6O and a molecular weight of 466.40 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole
PubChem CID135139534
Molecular FormulaC23H14F4N6O
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C(F)(F)F)c4)co3)ncn1-2
InChIInChI=1S/C23H14F4N6O/c1-12-2-5-18-19(6-12)33-14(9-29-31-33)8-20-21(28-11-32(18)20)22-30-17(10-34-22)13-3-4-16(24)15(7-13)23(25,26)27/h2-7,9-11H,8H2,1H3
InChIKeyPPMQZAMPZDSYPS-UHFFFAOYSA-N
XLogP5.15
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole (CID 135139534) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole is Cc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C(F)(F)F)c4)co3)ncn1-2.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole?
The InChIKey is PPMQZAMPZDSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O/c1-12-2-5-18-19(6-12)33-14(9-29-31-33)8-20-21(28-11-32(18)20)22-30-17(10-34-22)13-3-4-16(24)15(7-13)23(25,26)27/h2-7,9-11H,8H2,1H3.
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole?
4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole has a molecular weight of 466.40 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-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)-1,3-oxazole is sourced from PubChem (CID 135139534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).