4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one

C21H17BrN2O — CID 58329502

IUPAC4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
SMILESO=C1CNC(c2ccccc2Br)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H17BrN2O/c22-17-9-2-1-7-15(17)20-19(18(25)11-23-20)16-12-24-10-4-6-13-5-3-8-14(16)21(13)24/h1-3,5,7-9,12,23H,4,6,10-11H2
InChIKeyCTFWFEAVYOLPEV-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.39
Rot. Bonds2

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one (PubChem CID 58329502) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one.

Molecular Properties

Compound Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
PubChem CID58329502
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
SMILESO=C1CNC(c2ccccc2Br)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H17BrN2O/c22-17-9-2-1-7-15(17)20-19(18(25)11-23-20)16-12-24-10-4-6-13-5-3-8-14(16)21(13)24/h1-3,5,7-9,12,23H,4,6,10-11H2
InChIKeyCTFWFEAVYOLPEV-UHFFFAOYSA-N
XLogP4.39
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one?
The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one (CID 58329502) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one.
What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one?
The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one is O=C1CNC(c2ccccc2Br)=C1c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one?
The InChIKey is CTFWFEAVYOLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O/c22-17-9-2-1-7-15(17)20-19(18(25)11-23-20)16-12-24-10-4-6-13-5-3-8-14(16)21(13)24/h1-3,5,7-9,12,23H,4,6,10-11H2.
What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one?
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one has a molecular weight of 393.28 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one is sourced from PubChem (CID 58329502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).