4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C19H11N3S — CID 168745956

IUPAC4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(-c3ccc4sc5ccncc5c4n3)nccc2c1
InChIInChI=1S/C19H11N3S/c1-2-4-13-12(3-1)7-10-21-18(13)15-5-6-17-19(22-15)14-11-20-9-8-16(14)23-17/h1-11H
InChIKeyJLRBXUQLNDXVKH-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.06
Rot. Bonds1

About 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 168745956) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID168745956
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(-c3ccc4sc5ccncc5c4n3)nccc2c1
InChIInChI=1S/C19H11N3S/c1-2-4-13-12(3-1)7-10-21-18(13)15-5-6-17-19(22-15)14-11-20-9-8-16(14)23-17/h1-11H
InChIKeyJLRBXUQLNDXVKH-UHFFFAOYSA-N
XLogP5.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

[1]benzothiolo[2,3-h]isoquinoline
CID 14871970
1-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-c]pyridine
CID 168746343
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline
CID 154600640
2-pyridin-3-ylbenzo[e][1,3]benzothiazole
CID 13407323
12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746887
8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
CID 139483993
4-isoquinolin-1-yl-1,3-thiazol-2-amine
CID 23595900
2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 118885832
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
2-naphthalen-1-yl-[1,3]thiazolo[4,5-c]pyridine
CID 170404340

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 168745956) is 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc2c(-c3ccc4sc5ccncc5c4n3)nccc2c1.
What is the InChIKey of 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JLRBXUQLNDXVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c1-2-4-13-12(3-1)7-10-21-18(13)15-5-6-17-19(22-15)14-11-20-9-8-16(14)23-17/h1-11H.
What are the key properties of 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 313.38 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-1-yl-8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 168745956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).