8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one

C20H18F3N3O4 — CID 160640193

IUPAC8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(OC(F)(F)F)cc3)nnc12
InChIInChI=1S/C20H18F3N3O4/c1-12(13-6-8-15(9-7-13)30-20(21,22)23)10-14(27)11-26-19(28)16-4-3-5-17(29-2)18(16)24-25-26/h3-9,12H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyRJBPQERGFBKERE-GFCCVEGCSA-N
MW421.38 g/mol
LogP3.46
Rot. Bonds7

About 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one

8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one (PubChem CID 160640193) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one
PubChem CID160640193
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(OC(F)(F)F)cc3)nnc12
InChIInChI=1S/C20H18F3N3O4/c1-12(13-6-8-15(9-7-13)30-20(21,22)23)10-14(27)11-26-19(28)16-4-3-5-17(29-2)18(16)24-25-26/h3-9,12H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyRJBPQERGFBKERE-GFCCVEGCSA-N
XLogP3.46
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147940676
6,8-dichloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 158751351
N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349642
2-(5-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 121349805
2-(4-oxoquinazolin-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423728
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
3-(2-fluoropropyl)-8-methoxyquinazolin-4-one
CID 166295179
6-(2,6-dimethoxyphenyl)-1-[1-[4-(trifluoromethoxy)phenyl]propyl]piperidin-2-one
CID 69085323
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
CID 171251792
N-[1-(4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349665

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one (CID 160640193) is 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one is COc1cccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(OC(F)(F)F)cc3)nnc12.
What is the InChIKey of 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RJBPQERGFBKERE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-12(13-6-8-15(9-7-13)30-20(21,22)23)10-14(27)11-26-19(28)16-4-3-5-17(29-2)18(16)24-25-26/h3-9,12H,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one?
8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 421.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 160640193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).