[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

C27H34F3N5O3 — CID 166476585

IUPAC[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cccc(C(F)(F)F)c3C)NCC4(C)C)C2)CCOCC1
InChIInChI=1S/C27H34F3N5O3/c1-16-18(7-6-8-20(16)27(28,29)30)17(2)32-22-19-13-34(23(36)26(37-5)9-11-38-12-10-26)14-21(19)35-24(33-22)31-15-25(35,3)4/h6-8,17H,9-15H2,1-5H3,(H,31,32,33)/t17-/m1/s1
InChIKeyFOERXPGTVMELHU-QGZVFWFLSA-N
MW533.60 g/mol
LogP4.07
Rot. Bonds4

About [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone

[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476585) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID166476585
Molecular FormulaC27H34F3N5O3
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cccc(C(F)(F)F)c3C)NCC4(C)C)C2)CCOCC1
InChIInChI=1S/C27H34F3N5O3/c1-16-18(7-6-8-20(16)27(28,29)30)17(2)32-22-19-13-34(23(36)26(37-5)9-11-38-12-10-26)14-21(19)35-24(33-22)31-15-25(35,3)4/h6-8,17H,9-15H2,1-5H3,(H,31,32,33)/t17-/m1/s1
InChIKeyFOERXPGTVMELHU-QGZVFWFLSA-N
XLogP4.07
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476585) is [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cccc(C(F)(F)F)c3C)NCC4(C)C)C2)CCOCC1.
What is the InChIKey of [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is FOERXPGTVMELHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-16-18(7-6-8-20(16)27(28,29)30)17(2)32-22-19-13-34(23(36)26(37-5)9-11-38-12-10-26)14-21(19)35-24(33-22)31-15-25(35,3)4/h6-8,17H,9-15H2,1-5H3,(H,31,32,33)/t17-/m1/s1.
What are the key properties of [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone?
[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 533.60 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).