2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one

C27H18ClN5OS — CID 14851886

IUPAC2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one
SMILESCc1nnc2n1-c1sc(C#CCn3ccc4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H18ClN5OS/c1-17-30-31-24-16-29-25(21-10-4-5-11-23(21)28)22-15-19(35-27(22)33(17)24)8-6-13-32-14-12-18-7-2-3-9-20(18)26(32)34/h2-5,7,9-12,14-15H,13,16H2,1H3
InChIKeyKZADDXIFBRMCJR-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.01
Rot. Bonds2

About 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one

2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one (PubChem CID 14851886) has the molecular formula C27H18ClN5OS and a molecular weight of 496.00 g/mol. Its IUPAC name is 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one
PubChem CID14851886
Molecular FormulaC27H18ClN5OS
Molecular Weight496.00 g/mol
Exact Mass495.09
IUPAC Name2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one
SMILESCc1nnc2n1-c1sc(C#CCn3ccc4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H18ClN5OS/c1-17-30-31-24-16-29-25(21-10-4-5-11-23(21)28)22-15-19(35-27(22)33(17)24)8-6-13-32-14-12-18-7-2-3-9-20(18)26(32)34/h2-5,7,9-12,14-15H,13,16H2,1H3
InChIKeyKZADDXIFBRMCJR-UHFFFAOYSA-N
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one?
The IUPAC name of 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one (CID 14851886) is 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one.
What is the SMILES notation for 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one?
The canonical SMILES for 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one is Cc1nnc2n1-c1sc(C#CCn3ccc4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one?
The InChIKey is KZADDXIFBRMCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5OS/c1-17-30-31-24-16-29-25(21-10-4-5-11-23(21)28)22-15-19(35-27(22)33(17)24)8-6-13-32-14-12-18-7-2-3-9-20(18)26(32)34/h2-5,7,9-12,14-15H,13,16H2,1H3.
What are the key properties of 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one?
2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one has a molecular weight of 496.00 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one is sourced from PubChem (CID 14851886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).