2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

C28H29FN2O2S — CID 42578931

About 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (PubChem CID 42578931) has the molecular formula C28H29FN2O2S and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
• PubChem CID: 42578931
• Molecular Formula: C28H29FN2O2S
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.19
• IUPAC Name: 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccc(F)cc1
• InChI: InChI=1S/C28H29FN2O2S/c1-28(2)14-22-26(23(32)15-28)20(17-9-11-18(29)12-10-17)13-25(33)31(22)27-21(16-30)19-7-5-3-4-6-8-24(19)34-27/h9-12,20H,3-8,13-15H2,1-2H3/t20-/m1/s1
• InChIKey: ZNHZFSOCLCHLPM-HXUWFJFHSA-N
• XLogP: 6.58
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The IUPAC name of 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (CID 42578931) is 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

What is the SMILES notation for 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The canonical SMILES for 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccc(F)cc1.

What is the InChIKey of 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The InChIKey is ZNHZFSOCLCHLPM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29FN2O2S/c1-28(2)14-22-26(23(32)15-28)20(17-9-11-18(29)12-10-17)13-25(33)31(22)27-21(16-30)19-7-5-3-4-6-8-24(19)34-27/h9-12,20H,3-8,13-15H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile has a molecular weight of 476.62 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 42578931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).