8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one

C15H15BrN4O — CID 164709188

IUPAC8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
SMILESO=C1C2=C(CNC2)N2CCN=C2N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)9-20-14(21)12-7-17-8-13(12)19-6-5-18-15(19)20/h1-4,17H,5-9H2
InChIKeyRWNTUYMZYHTCEM-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.32
Rot. Bonds2

About 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one

8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one (PubChem CID 164709188) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one.

Molecular Properties

Compound Name8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
PubChem CID164709188
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
SMILESO=C1C2=C(CNC2)N2CCN=C2N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)9-20-14(21)12-7-17-8-13(12)19-6-5-18-15(19)20/h1-4,17H,5-9H2
InChIKeyRWNTUYMZYHTCEM-UHFFFAOYSA-N
XLogP1.32
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The IUPAC name of 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one (CID 164709188) is 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one.
What is the SMILES notation for 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The canonical SMILES for 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one is O=C1C2=C(CNC2)N2CCN=C2N1Cc1ccc(Br)cc1.
What is the InChIKey of 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The InChIKey is RWNTUYMZYHTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)9-20-14(21)12-7-17-8-13(12)19-6-5-18-15(19)20/h1-4,17H,5-9H2.
What are the key properties of 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one has a molecular weight of 347.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one is sourced from PubChem (CID 164709188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).