(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

C12H14BrClN4O — CID 167173344

IUPAC(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESCN1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H14BrClN4O/c1-16-3-4-18-9(6-16)12(19)17(2)8-5-7(13)10(14)15-11(8)18/h5,9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeySPKJAUFJQVVFLR-VIFPVBQESA-N
MW345.63 g/mol
LogP1.59
Rot. Bonds

About (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (PubChem CID 167173344) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
PubChem CID167173344
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESCN1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H14BrClN4O/c1-16-3-4-18-9(6-16)12(19)17(2)8-5-7(13)10(14)15-11(8)18/h5,9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeySPKJAUFJQVVFLR-VIFPVBQESA-N
XLogP1.59
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The IUPAC name of (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (CID 167173344) is (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.
What is the SMILES notation for (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The canonical SMILES for (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is CN1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The InChIKey is SPKJAUFJQVVFLR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-16-3-4-18-9(6-16)12(19)17(2)8-5-7(13)10(14)15-11(8)18/h5,9H,3-4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
(10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one has a molecular weight of 345.63 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-bromo-4-chloro-8,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is sourced from PubChem (CID 167173344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).