(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

C17H13BrN4O — CID 134135205

IUPAC(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESC[C@@H]1N=C(c2ccccc2Br)Nc2nc3ccccn3c2C1=O
InChIInChI=1S/C17H13BrN4O/c1-10-15(23)14-17(20-13-8-4-5-9-22(13)14)21-16(19-10)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,21)/t10-/m0/s1
InChIKeyCATATAJLGURYKR-JTQLQIEISA-N
MW369.22 g/mol
LogP3.54
Rot. Bonds1

About (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (PubChem CID 134135205) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one.

Molecular Properties

Compound Name(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
PubChem CID134135205
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESC[C@@H]1N=C(c2ccccc2Br)Nc2nc3ccccn3c2C1=O
InChIInChI=1S/C17H13BrN4O/c1-10-15(23)14-17(20-13-8-4-5-9-22(13)14)21-16(19-10)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,21)/t10-/m0/s1
InChIKeyCATATAJLGURYKR-JTQLQIEISA-N
XLogP3.54
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The IUPAC name of (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (CID 134135205) is (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one.
What is the SMILES notation for (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The canonical SMILES for (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one is C[C@@H]1N=C(c2ccccc2Br)Nc2nc3ccccn3c2C1=O.
What is the InChIKey of (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The InChIKey is CATATAJLGURYKR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-10-15(23)14-17(20-13-8-4-5-9-22(13)14)21-16(19-10)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
(13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one has a molecular weight of 369.22 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-11-(2-bromophenyl)-13-methyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one is sourced from PubChem (CID 134135205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).