5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole

C24H16ClF3N6O2 — CID 146366777

IUPAC5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole
SMILESFC(F)(F)COCc1nnc2n1Cc1c(-c3cc(-c4ccccc4)no3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H16ClF3N6O2/c25-15-6-7-18-16(8-15)23-31-30-21(11-35-12-24(26,27)28)33(23)10-19-22(29-13-34(18)19)20-9-17(32-36-20)14-4-2-1-3-5-14/h1-9,13H,10-12H2
InChIKeyMMUBDEGNGHUWQY-UHFFFAOYSA-N
MW512.88 g/mol
LogP5.55
Rot. Bonds5

About 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole

5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole (PubChem CID 146366777) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole
PubChem CID146366777
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC Name5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole
SMILESFC(F)(F)COCc1nnc2n1Cc1c(-c3cc(-c4ccccc4)no3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H16ClF3N6O2/c25-15-6-7-18-16(8-15)23-31-30-21(11-35-12-24(26,27)28)33(23)10-19-22(29-13-34(18)19)20-9-17(32-36-20)14-4-2-1-3-5-14/h1-9,13H,10-12H2
InChIKeyMMUBDEGNGHUWQY-UHFFFAOYSA-N
XLogP5.55
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole (CID 146366777) is 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole is FC(F)(F)COCc1nnc2n1Cc1c(-c3cc(-c4ccccc4)no3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole?
The InChIKey is MMUBDEGNGHUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c25-15-6-7-18-16(8-15)23-31-30-21(11-35-12-24(26,27)28)33(23)10-19-22(29-13-34(18)19)20-9-17(32-36-20)14-4-2-1-3-5-14/h1-9,13H,10-12H2.
What are the key properties of 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole?
5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole has a molecular weight of 512.88 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 146366777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).