6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C18H15N3S — CID 123826479

IUPAC6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc2c(-c3cc4c5c(c3)CNSN5CC4)cncc2c1
InChIInChI=1S/C18H15N3S/c1-2-4-16-13(3-1)9-19-11-17(16)14-7-12-5-6-21-18(12)15(8-14)10-20-22-21/h1-4,7-9,11,20H,5-6,10H2
InChIKeyWCAXEYZWLJMJRU-UHFFFAOYSA-N
MW305.41 g/mol
LogP3.93
Rot. Bonds1

About 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 123826479) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID123826479
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc2c(-c3cc4c5c(c3)CNSN5CC4)cncc2c1
InChIInChI=1S/C18H15N3S/c1-2-4-16-13(3-1)9-19-11-17(16)14-7-12-5-6-21-18(12)15(8-14)10-20-22-21/h1-4,7-9,11,20H,5-6,10H2
InChIKeyWCAXEYZWLJMJRU-UHFFFAOYSA-N
XLogP3.93
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 123826479) is 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is c1ccc2c(-c3cc4c5c(c3)CNSN5CC4)cncc2c1.
What is the InChIKey of 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is WCAXEYZWLJMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-2-4-16-13(3-1)9-19-11-17(16)14-7-12-5-6-21-18(12)15(8-14)10-20-22-21/h1-4,7-9,11,20H,5-6,10H2.
What are the key properties of 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 305.41 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 123826479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).