(13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

C18H15BrN4O — CID 134132095

IUPAC(13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESCC[C@@H]1N=C(c2ccc(Br)cc2)Nc2nc3ccccn3c2C1=O
InChIInChI=1S/C18H15BrN4O/c1-2-13-16(24)15-18(21-14-5-3-4-10-23(14)15)22-17(20-13)11-6-8-12(19)9-7-11/h3-10,13H,2H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyZMHAGQULGLYFAR-ZDUSSCGKSA-N
MW383.25 g/mol
LogP3.93
Rot. Bonds2

About (13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

(13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (PubChem CID 134132095) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is (13S)-11-(4-bromophenyl)-13-ethyl-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-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
PubChem CID134132095
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name(13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESCC[C@@H]1N=C(c2ccc(Br)cc2)Nc2nc3ccccn3c2C1=O
InChIInChI=1S/C18H15BrN4O/c1-2-13-16(24)15-18(21-14-5-3-4-10-23(14)15)22-17(20-13)11-6-8-12(19)9-7-11/h3-10,13H,2H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyZMHAGQULGLYFAR-ZDUSSCGKSA-N
XLogP3.93
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13S)-11-(4-bromophenyl)-13-ethyl-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-(4-bromophenyl)-13-ethyl-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-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (CID 134132095) is (13S)-11-(4-bromophenyl)-13-ethyl-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-(4-bromophenyl)-13-ethyl-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-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one is CC[C@@H]1N=C(c2ccc(Br)cc2)Nc2nc3ccccn3c2C1=O.
What is the InChIKey of (13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The InChIKey is ZMHAGQULGLYFAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-2-13-16(24)15-18(21-14-5-3-4-10-23(14)15)22-17(20-13)11-6-8-12(19)9-7-11/h3-10,13H,2H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (13S)-11-(4-bromophenyl)-13-ethyl-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
(13S)-11-(4-bromophenyl)-13-ethyl-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 383.25 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-11-(4-bromophenyl)-13-ethyl-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 134132095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).