[9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone

C28H31F5N2O3S — CID 122676605

About [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone

[9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 122676605) has the molecular formula C28H31F5N2O3S and a molecular weight of 570.62 g/mol. Its IUPAC name is [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone
• PubChem CID: 122676605
• Molecular Formula: C28H31F5N2O3S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.20
• IUPAC Name: [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone
• SMILES: CN1CC2N(C(=O)C3CCS(=O)(=O)CC3)CCC2(Cc2cccc(F)c2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C28H31F5N2O3S/c1-26(30,28(31,32)33)20-6-7-22-23(15-20)34(2)17-24-27(22,16-18-4-3-5-21(29)14-18)10-11-35(24)25(36)19-8-12-39(37,38)13-9-19/h3-7,14-15,19,24H,8-13,16-17H2,1-2H3
• InChIKey: WNARZWFHDQHSIV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The IUPAC name of [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 122676605) is [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone.

What is the SMILES notation for [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The canonical SMILES for [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone is CN1CC2N(C(=O)C3CCS(=O)(=O)CC3)CCC2(Cc2cccc(F)c2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The InChIKey is WNARZWFHDQHSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N2O3S/c1-26(30,28(31,32)33)20-6-7-22-23(15-20)34(2)17-24-27(22,16-18-4-3-5-21(29)14-18)10-11-35(24)25(36)19-8-12-39(37,38)13-9-19/h3-7,14-15,19,24H,8-13,16-17H2,1-2H3.

What are the key properties of [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

[9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 570.62 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-[(3-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122676605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).