(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

C19H20F3N3O4 — CID 155859283

IUPAC(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)c3cccn3[C@H]3CNC[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2.C2HF3O2/c1-22-13-6-4-12(5-7-13)11-20-16-10-18-9-15(16)19-8-2-3-14(19)17(20)21;3-2(4,5)1(6)7/h2-8,15-16,18H,9-11H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeySWCTXRFBVRWWML-IDVLALEDSA-N
MW411.38 g/mol
LogP2.30
Rot. Bonds3

About (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155859283) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
PubChem CID155859283
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)c3cccn3[C@H]3CNC[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2.C2HF3O2/c1-22-13-6-4-12(5-7-13)11-20-16-10-18-9-15(16)19-8-2-3-14(19)17(20)21;3-2(4,5)1(6)7/h2-8,15-16,18H,9-11H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeySWCTXRFBVRWWML-IDVLALEDSA-N
XLogP2.30
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (CID 155859283) is (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)c3cccn3[C@H]3CNC[C@H]32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is SWCTXRFBVRWWML-IDVLALEDSA-N. The full InChI is InChI=1S/C17H19N3O2.C2HF3O2/c1-22-13-6-4-12(5-7-13)11-20-16-10-18-9-15(16)19-8-2-3-14(19)17(20)21;3-2(4,5)1(6)7/h2-8,15-16,18H,9-11H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
(2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).