(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C17H15BrN2O — CID 173190798

IUPAC(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=c1n(Cc2ccccc2)c2cccc3c2n1C[C@H](Br)C3
InChIInChI=1S/C17H15BrN2O/c18-14-9-13-7-4-8-15-16(13)20(11-14)17(21)19(15)10-12-5-2-1-3-6-12/h1-8,14H,9-11H2/t14-/m1/s1
InChIKeyAONZLZFWMLHGPA-CQSZACIVSA-N
MW343.22 g/mol
LogP3.17
Rot. Bonds2

About (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 173190798) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID173190798
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=c1n(Cc2ccccc2)c2cccc3c2n1C[C@H](Br)C3
InChIInChI=1S/C17H15BrN2O/c18-14-9-13-7-4-8-15-16(13)20(11-14)17(21)19(15)10-12-5-2-1-3-6-12/h1-8,14H,9-11H2/t14-/m1/s1
InChIKeyAONZLZFWMLHGPA-CQSZACIVSA-N
XLogP3.17
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 173190798) is (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is O=c1n(Cc2ccccc2)c2cccc3c2n1C[C@H](Br)C3.
What is the InChIKey of (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is AONZLZFWMLHGPA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-14-9-13-7-4-8-15-16(13)20(11-14)17(21)19(15)10-12-5-2-1-3-6-12/h1-8,14H,9-11H2/t14-/m1/s1.
What are the key properties of (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 343.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 173190798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).