(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole

C24H19F3N6O2 — CID 146366640

IUPAC(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole
SMILESCC1(C)OC(c2ncn3c2Cc2cnnn2-c2cc(OC(F)(F)F)ccc2-3)=N[C@@H]1c1ccccc1
InChIInChI=1S/C24H19F3N6O2/c1-23(2)21(14-6-4-3-5-7-14)30-22(35-23)20-19-10-15-12-29-31-33(15)18-11-16(34-24(25,26)27)8-9-17(18)32(19)13-28-20/h3-9,11-13,21H,10H2,1-2H3/t21-/m1/s1
InChIKeyOXEBZXOJZFATPI-OAQYLSRUSA-N
MW480.45 g/mol
LogP4.55
Rot. Bonds3

About (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole

(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole (PubChem CID 146366640) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole
PubChem CID146366640
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole
SMILESCC1(C)OC(c2ncn3c2Cc2cnnn2-c2cc(OC(F)(F)F)ccc2-3)=N[C@@H]1c1ccccc1
InChIInChI=1S/C24H19F3N6O2/c1-23(2)21(14-6-4-3-5-7-14)30-22(35-23)20-19-10-15-12-29-31-33(15)18-11-16(34-24(25,26)27)8-9-17(18)32(19)13-28-20/h3-9,11-13,21H,10H2,1-2H3/t21-/m1/s1
InChIKeyOXEBZXOJZFATPI-OAQYLSRUSA-N
XLogP4.55
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole with MolForge

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Related Compounds

16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135142415
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)-1,3-oxazole
CID 135142345
16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366781
16-methoxy-9-[2-(1-methylpyrrol-2-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 163594941
5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-9-(methoxymethyl)-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-methyl-1,2,4-oxadiazole;3-methyl-5-(16-phenyl-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)-1,2,4-oxadiazole;2-[16-(trifluoromethoxy)-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;2-[16-(trifluoromethyl)-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 159294129
9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139594
2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 170951384
3-[3-(4-methoxyphenyl)triazol-4-yl]-5-propan-2-yl-4H-imidazo[1,5-a]quinoxaline
CID 57053446
(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 169216406
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
CID 176660363

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole?
The IUPAC name of (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole (CID 146366640) is (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole.
What is the SMILES notation for (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole?
The canonical SMILES for (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole is CC1(C)OC(c2ncn3c2Cc2cnnn2-c2cc(OC(F)(F)F)ccc2-3)=N[C@@H]1c1ccccc1.
What is the InChIKey of (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole?
The InChIKey is OXEBZXOJZFATPI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-23(2)21(14-6-4-3-5-7-14)30-22(35-23)20-19-10-15-12-29-31-33(15)18-11-16(34-24(25,26)27)8-9-17(18)32(19)13-28-20/h3-9,11-13,21H,10H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole?
(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole has a molecular weight of 480.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole is sourced from PubChem (CID 146366640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).