[6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

C28H27F2N5O4 — CID 123623629

About [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

[6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 123623629) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
• PubChem CID: 123623629
• Molecular Formula: C28H27F2N5O4
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OC1CCC(O)(c2cccc(F)c2F)C(=O)c2cccnc21)N1CCC(N2CNc3ncccc32)CC1
• InChI: InChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)28(38)11-8-22(24-18(25(28)36)4-2-12-31-24)39-27(37)34-14-9-17(10-15-34)35-16-33-26-21(35)7-3-13-32-26/h1-7,12-13,17,22,38H,8-11,14-16H2,(H,32,33)
• InChIKey: RGYYYRJGNPAHQT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 123623629) is [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is O=C(OC1CCC(O)(c2cccc(F)c2F)C(=O)c2cccnc21)N1CCC(N2CNc3ncccc32)CC1.

What is the InChIKey of [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The InChIKey is RGYYYRJGNPAHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)28(38)11-8-22(24-18(25(28)36)4-2-12-31-24)39-27(37)34-14-9-17(10-15-34)35-16-33-26-21(35)7-3-13-32-26/h1-7,12-13,17,22,38H,8-11,14-16H2,(H,32,33).

What are the key properties of [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

[6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123623629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).