7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one

C32H40F3N5O3 — CID 166079479

IUPAC7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one
SMILESCn1cnnc1CC1(c2cccc(CCC3CCC4C(C(F)(F)F)=CC(CN5CCOC(C)(C)C5)=CN4C3=O)c2)COC1
InChIInChI=1S/C32H40F3N5O3/c1-30(2)18-39(11-12-43-30)16-23-14-26(32(33,34)35)27-10-9-24(29(41)40(27)17-23)8-7-22-5-4-6-25(13-22)31(19-42-20-31)15-28-37-36-21-38(28)3/h4-6,13-14,17,21,24,27H,7-12,15-16,18-20H2,1-3H3
InChIKeyVEAIHCUKHWBVAH-UHFFFAOYSA-N
MW599.70 g/mol
LogP4.36
Rot. Bonds8

About 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one

7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one (PubChem CID 166079479) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one
PubChem CID166079479
Molecular FormulaC32H40F3N5O3
Molecular Weight599.70 g/mol
Exact Mass599.31
IUPAC Name7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one
SMILESCn1cnnc1CC1(c2cccc(CCC3CCC4C(C(F)(F)F)=CC(CN5CCOC(C)(C)C5)=CN4C3=O)c2)COC1
InChIInChI=1S/C32H40F3N5O3/c1-30(2)18-39(11-12-43-30)16-23-14-26(32(33,34)35)27-10-9-24(29(41)40(27)17-23)8-7-22-5-4-6-25(13-22)31(19-42-20-31)15-28-37-36-21-38(28)3/h4-6,13-14,17,21,24,27H,7-12,15-16,18-20H2,1-3H3
InChIKeyVEAIHCUKHWBVAH-UHFFFAOYSA-N
XLogP4.36
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one?
The IUPAC name of 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one (CID 166079479) is 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one.
What is the SMILES notation for 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one?
The canonical SMILES for 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one is Cn1cnnc1CC1(c2cccc(CCC3CCC4C(C(F)(F)F)=CC(CN5CCOC(C)(C)C5)=CN4C3=O)c2)COC1.
What is the InChIKey of 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one?
The InChIKey is VEAIHCUKHWBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O3/c1-30(2)18-39(11-12-43-30)16-23-14-26(32(33,34)35)27-10-9-24(29(41)40(27)17-23)8-7-22-5-4-6-25(13-22)31(19-42-20-31)15-28-37-36-21-38(28)3/h4-6,13-14,17,21,24,27H,7-12,15-16,18-20H2,1-3H3.
What are the key properties of 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one?
7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one has a molecular weight of 599.70 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-dimethylmorpholin-4-yl)methyl]-3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethyl]-9-(trifluoromethyl)-1,2,3,9a-tetrahydroquinolizin-4-one is sourced from PubChem (CID 166079479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).