6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one

C27H18Cl3N5OS — CID 14851888

About 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one

6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one (PubChem CID 14851888) has the molecular formula C27H18Cl3N5OS and a molecular weight of 566.90 g/mol. Its IUPAC name is 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one
• PubChem CID: 14851888
• Molecular Formula: C27H18Cl3N5OS
• Molecular Weight: 566.90 g/mol
• Exact Mass: 565.03
• IUPAC Name: 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one
• SMILES: Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4cc(Cl)cc(Cl)c43)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C27H18Cl3N5OS/c1-15-32-33-23-14-31-25(19-6-2-3-7-21(19)29)20-13-18(37-27(20)35(15)23)5-4-10-34-24(36)9-8-16-11-17(28)12-22(30)26(16)34/h2-3,6-7,11-13H,8-10,14H2,1H3
• InChIKey: IJVVLMZJLHUEKT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one?

The IUPAC name of 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one (CID 14851888) is 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4cc(Cl)cc(Cl)c43)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one?

The InChIKey is IJVVLMZJLHUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N5OS/c1-15-32-33-23-14-31-25(19-6-2-3-7-21(19)29)20-13-18(37-27(20)35(15)23)5-4-10-34-24(36)9-8-16-11-17(28)12-22(30)26(16)34/h2-3,6-7,11-13H,8-10,14H2,1H3.

What are the key properties of 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one?

6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one has a molecular weight of 566.90 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-1-[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]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 14851888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).