6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C25H21ClFN5O2S — CID 16859833

About 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16859833) has the molecular formula C25H21ClFN5O2S and a molecular weight of 509.99 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 16859833
• Molecular Formula: C25H21ClFN5O2S
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.11
• IUPAC Name: 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: CC1CCc2cc(F)ccc2N1C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
• InChI: InChI=1S/C25H21ClFN5O2S/c1-14-5-6-15-9-17(27)7-8-21(15)30(14)22(33)11-19-13-35-25-29-23-20(24(34)31(19)25)12-28-32(23)18-4-2-3-16(26)10-18/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3
• InChIKey: UVSHNHCVJDBWCV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16859833) is 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CC1CCc2cc(F)ccc2N1C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21.

What is the InChIKey of 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is UVSHNHCVJDBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2S/c1-14-5-6-15-9-17(27)7-8-21(15)30(14)22(33)11-19-13-35-25-29-23-20(24(34)31(19)25)12-28-32(23)18-4-2-3-16(26)10-18/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3.

What are the key properties of 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 509.99 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-12-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).