3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

C20H21BrN4O2 — CID 73168938

IUPAC3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1Br
InChIInChI=1S/C20H21BrN4O2/c1-13-9-19-22-11-15-12-24(8-7-17(15)25(19)23-13)20(26)6-4-14-3-5-18(27-2)16(21)10-14/h3,5,9-11H,4,6-8,12H2,1-2H3
InChIKeyWNSOVPLISUJSSD-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.33
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (PubChem CID 73168938) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
PubChem CID73168938
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1Br
InChIInChI=1S/C20H21BrN4O2/c1-13-9-19-22-11-15-12-24(8-7-17(15)25(19)23-13)20(26)6-4-14-3-5-18(27-2)16(21)10-14/h3,5,9-11H,4,6-8,12H2,1-2H3
InChIKeyWNSOVPLISUJSSD-UHFFFAOYSA-N
XLogP3.33
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one with MolForge

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628259
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628257
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628239
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-pyridin-4-ylsulfanylethanone
CID 90628277
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108732146
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
CID 73168966

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one (CID 73168938) is 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is COc1ccc(CCC(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
The InChIKey is WNSOVPLISUJSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-13-9-19-22-11-15-12-24(8-7-17(15)25(19)23-13)20(26)6-4-14-3-5-18(27-2)16(21)10-14/h3,5,9-11H,4,6-8,12H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one has a molecular weight of 429.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one is sourced from PubChem (CID 73168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).