8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one

C27H25F3N4O3 — CID 58575540

IUPAC8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3c(cccc3C(F)(F)F)C1)[nH]c(=O)c1cnc(C3CCOCC3)n12
InChIInChI=1S/C27H25F3N4O3/c1-15-11-22-21(32-25(35)23-13-31-24(34(22)23)16-6-9-37-10-7-16)12-19(15)26(36)33-8-5-18-17(14-33)3-2-4-20(18)27(28,29)30/h2-4,11-13,16H,5-10,14H2,1H3,(H,32,35)
InChIKeyOZPUAXJYGNPOFH-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.60
Rot. Bonds2

About 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one

8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 58575540) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID58575540
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3c(cccc3C(F)(F)F)C1)[nH]c(=O)c1cnc(C3CCOCC3)n12
InChIInChI=1S/C27H25F3N4O3/c1-15-11-22-21(32-25(35)23-13-31-24(34(22)23)16-6-9-37-10-7-16)12-19(15)26(36)33-8-5-18-17(14-33)3-2-4-20(18)27(28,29)30/h2-4,11-13,16H,5-10,14H2,1H3,(H,32,35)
InChIKeyOZPUAXJYGNPOFH-UHFFFAOYSA-N
XLogP4.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575009
8-methyl-1-(oxan-4-yl)-7-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575507
6-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-imidazo[1,5-a]quinoxaline-7-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
CID 58575395
8-methyl-7-(4-methyl-1,3-dihydroisoindole-2-carbonyl)-1-(oxolan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575436
8-methyl-1-(oxan-4-yl)-7-(1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carbonyl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575500
7-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 46910392
7-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575324
7-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575011
7-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-(oxan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one;hydrochloride
CID 162340374
8-methyl-1-(oxan-4-yl)-7-(spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carbonyl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575561
7-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575542
8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one;hydrochloride
CID 157372122

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one (CID 58575540) is 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1CCc3c(cccc3C(F)(F)F)C1)[nH]c(=O)c1cnc(C3CCOCC3)n12.
What is the InChIKey of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is OZPUAXJYGNPOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-15-11-22-21(32-25(35)23-13-31-24(34(22)23)16-6-9-37-10-7-16)12-19(15)26(36)33-8-5-18-17(14-33)3-2-4-20(18)27(28,29)30/h2-4,11-13,16H,5-10,14H2,1H3,(H,32,35).
What are the key properties of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one?
8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 510.52 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 58575540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).