12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione

C46H42F6N8O4 — CID 157292445

IUPAC12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
SMILESCc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1.Cc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1
InChIInChI=1S/2C23H21F3N4O2/c2*1-13-7-15(9-16(8-13)23(24,25)26)18-4-3-17-11-29-20(22(32)30(17)18)6-5-19(21(29)31)28-10-14(2)27-12-28/h2*5-10,12,17-18H,3-4,11H2,1-2H3
InChIKeyBAYQYCRUKAGMTD-UHFFFAOYSA-N
MW884.88 g/mol
LogP8.06
Rot. Bonds4

About 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione

12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione (PubChem CID 157292445) has the molecular formula C46H42F6N8O4 and a molecular weight of 884.88 g/mol. Its IUPAC name is 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione.

Molecular Properties

Compound Name12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
PubChem CID157292445
Molecular FormulaC46H42F6N8O4
Molecular Weight884.88 g/mol
Exact Mass884.32
IUPAC Name12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
SMILESCc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1.Cc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1
InChIInChI=1S/2C23H21F3N4O2/c2*1-13-7-15(9-16(8-13)23(24,25)26)18-4-3-17-11-29-20(22(32)30(17)18)6-5-19(21(29)31)28-10-14(2)27-12-28/h2*5-10,12,17-18H,3-4,11H2,1-2H3
InChIKeyBAYQYCRUKAGMTD-UHFFFAOYSA-N
XLogP8.06
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.88
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073139
(3R)-2-[(1S)-1-[3-cyclopropyloxy-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 146361138
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073079
3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-methyl-1-(2,2,2-trifluoroethyl)indol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118084314
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[1-methyl-5-(trifluoromethyl)indol-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073032
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118564177
2-[[1-ethyl-5-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726370
7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90089050
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90286694
3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
CID 146383866
7-(4-methylimidazol-1-yl)-2-(1,1,1-trifluorobutan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 162565850
7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447067

Frequently Asked Questions

What is the IUPAC name of 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The IUPAC name of 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione (CID 157292445) is 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione.
What is the SMILES notation for 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The canonical SMILES for 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione is Cc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1.Cc1cc(C2CCC3Cn4c(ccc(-n5cnc(C)c5)c4=O)C(=O)N32)cc(C(F)(F)F)c1.
What is the InChIKey of 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The InChIKey is BAYQYCRUKAGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F3N4O2/c2*1-13-7-15(9-16(8-13)23(24,25)26)18-4-3-17-11-29-20(22(32)30(17)18)6-5-19(21(29)31)28-10-14(2)27-12-28/h2*5-10,12,17-18H,3-4,11H2,1-2H3.
What are the key properties of 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione has a molecular weight of 884.88 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylimidazol-1-yl)-6-[3-methyl-5-(trifluoromethyl)phenyl]-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione is sourced from PubChem (CID 157292445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).