8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

C20H21N7O3 — CID 164832214

IUPAC8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one
SMILES[2H]C([2H])([2H])N1Cc2nc3c(c(Nc4cccc(-c5ncn(C)n5)c4OC)c2C1=O)OCCN3
InChIInChI=1S/C20H21N7O3/c1-26-9-13-14(20(26)28)15(17-19(24-13)21-7-8-30-17)23-12-6-4-5-11(16(12)29-3)18-22-10-27(2)25-18/h4-6,10H,7-9H2,1-3H3,(H2,21,23,24)/i1D3
InChIKeyCGMISFWEZDSPCA-FIBGUPNXSA-N
MW410.45 g/mol
LogP2.02
Rot. Bonds5

About 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one (PubChem CID 164832214) has the molecular formula C20H21N7O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one.

Molecular Properties

Compound Name8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one
PubChem CID164832214
Molecular FormulaC20H21N7O3
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one
SMILES[2H]C([2H])([2H])N1Cc2nc3c(c(Nc4cccc(-c5ncn(C)n5)c4OC)c2C1=O)OCCN3
InChIInChI=1S/C20H21N7O3/c1-26-9-13-14(20(26)28)15(17-19(24-13)21-7-8-30-17)23-12-6-4-5-11(16(12)29-3)18-22-10-27(2)25-18/h4-6,10H,7-9H2,1-3H3,(H2,21,23,24)/i1D3
InChIKeyCGMISFWEZDSPCA-FIBGUPNXSA-N
XLogP2.02
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one with MolForge

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Related Compounds

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155279388
[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
CID 162355190
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide
CID 161168978
bis(5-cyclopropyl-11-methyl-8-[4-(pyrrolidine-1-carbonyl)anilino]-2,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-10-one);4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-methyl-2-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one;N-[6-methyl-5-oxo-4-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[3,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 161394441
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437014
N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
CID 166059686
4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 171436833
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 153121494
5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 167316505
cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone
CID 167335152
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(3-methyl-2-oxoimidazolidin-1-yl)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270630

Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one?
The IUPAC name of 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one (CID 164832214) is 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one.
What is the SMILES notation for 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one?
The canonical SMILES for 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one is [2H]C([2H])([2H])N1Cc2nc3c(c(Nc4cccc(-c5ncn(C)n5)c4OC)c2C1=O)OCCN3.
What is the InChIKey of 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one?
The InChIKey is CGMISFWEZDSPCA-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-26-9-13-14(20(26)28)15(17-19(24-13)21-7-8-30-17)23-12-6-4-5-11(16(12)29-3)18-22-10-27(2)25-18/h4-6,10H,7-9H2,1-3H3,(H2,21,23,24)/i1D3.
What are the key properties of 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one?
8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one has a molecular weight of 410.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-(trideuteriomethyl)-10-oxa-2,5,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one is sourced from PubChem (CID 164832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).