11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

C15H11ClN4OSe — CID 137228477

IUPAC11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCc1nn(-c2ccccc2)c2[se]c3c(=O)[nH]c(CCl)nc3c12
InChIInChI=1S/C15H11ClN4OSe/c1-8-11-12-13(14(21)18-10(7-16)17-12)22-15(11)20(19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,21)
InChIKeySGPLHFUESVOJGX-UHFFFAOYSA-N
MW377.69 g/mol
LogP2.37
Rot. Bonds2

About 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (PubChem CID 137228477) has the molecular formula C15H11ClN4OSe and a molecular weight of 377.69 g/mol. Its IUPAC name is 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.

Molecular Properties

Compound Name11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
PubChem CID137228477
Molecular FormulaC15H11ClN4OSe
Molecular Weight377.69 g/mol
Exact Mass377.98
IUPAC Name11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCc1nn(-c2ccccc2)c2[se]c3c(=O)[nH]c(CCl)nc3c12
InChIInChI=1S/C15H11ClN4OSe/c1-8-11-12-13(14(21)18-10(7-16)17-12)22-15(11)20(19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,21)
InChIKeySGPLHFUESVOJGX-UHFFFAOYSA-N
XLogP2.37
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The IUPAC name of 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (CID 137228477) is 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.
What is the SMILES notation for 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The canonical SMILES for 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is Cc1nn(-c2ccccc2)c2[se]c3c(=O)[nH]c(CCl)nc3c12.
What is the InChIKey of 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The InChIKey is SGPLHFUESVOJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OSe/c1-8-11-12-13(14(21)18-10(7-16)17-12)22-15(11)20(19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,21).
What are the key properties of 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one has a molecular weight of 377.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(chloromethyl)-3-methyl-5-phenyl-7-selena-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is sourced from PubChem (CID 137228477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).