2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone

C26H22ClF3N4O3 — CID 118459804

IUPAC2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
SMILESCc1nnc2n1-c1ccc(OC(F)(F)F)cc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2(COC2)C1
InChIInChI=1S/C26H22ClF3N4O3/c1-15-31-32-24-17(9-23(35)33-11-25(12-33)13-36-14-25)8-20(16-2-4-18(27)5-3-16)21-10-19(37-26(28,29)30)6-7-22(21)34(15)24/h2-8,10,17H,9,11-14H2,1H3/t17-/m0/s1
InChIKeyQSTXFFVXROZTDF-KRWDZBQOSA-N
MW530.93 g/mol
LogP4.91
Rot. Bonds4

About 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone

2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone (PubChem CID 118459804) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone.

Molecular Properties

Compound Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
PubChem CID118459804
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
SMILESCc1nnc2n1-c1ccc(OC(F)(F)F)cc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2(COC2)C1
InChIInChI=1S/C26H22ClF3N4O3/c1-15-31-32-24-17(9-23(35)33-11-25(12-33)13-36-14-25)8-20(16-2-4-18(27)5-3-16)21-10-19(37-26(28,29)30)6-7-22(21)34(15)24/h2-8,10,17H,9,11-14H2,1H3/t17-/m0/s1
InChIKeyQSTXFFVXROZTDF-KRWDZBQOSA-N
XLogP4.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone (CID 118459804) is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone.
What is the SMILES notation for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The canonical SMILES for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone is Cc1nnc2n1-c1ccc(OC(F)(F)F)cc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2(COC2)C1.
What is the InChIKey of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The InChIKey is QSTXFFVXROZTDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-15-31-32-24-17(9-23(35)33-11-25(12-33)13-36-14-25)8-20(16-2-4-18(27)5-3-16)21-10-19(37-26(28,29)30)6-7-22(21)34(15)24/h2-8,10,17H,9,11-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone has a molecular weight of 530.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone is sourced from PubChem (CID 118459804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).