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

C28H27F2N5O4 — CID 51353619

IUPAC[(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@H]1c2ncccc2C[C@H](c2cccc(F)c2F)C[C@H]1O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)17-14-16-4-2-10-31-24(16)25(22(36)15-17)39-28(38)34-12-8-18(9-13-34)35-21-7-3-11-32-26(21)33-27(35)37/h1-7,10-11,17-18,22,25,36H,8-9,12-15H2,(H,32,33,37)/t17-,22+,25+/m0/s1
InChIKeyRRIWMCIJNHEEBZ-CBCWYDDASA-N
MW535.55 g/mol
LogP4.00
Rot. Bonds3

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

[(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 51353619) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID51353619
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name[(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@H]1c2ncccc2C[C@H](c2cccc(F)c2F)C[C@H]1O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)17-14-16-4-2-10-31-24(16)25(22(36)15-17)39-28(38)34-12-8-18(9-13-34)35-21-7-3-11-32-26(21)33-27(35)37/h1-7,10-11,17-18,22,25,36H,8-9,12-15H2,(H,32,33,37)/t17-,22+,25+/m0/s1
InChIKeyRRIWMCIJNHEEBZ-CBCWYDDASA-N
XLogP4.00
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 51353619) is [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is O=C(O[C@H]1c2ncccc2C[C@H](c2cccc(F)c2F)C[C@H]1O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is RRIWMCIJNHEEBZ-CBCWYDDASA-N. The full InChI is InChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)17-14-16-4-2-10-31-24(16)25(22(36)15-17)39-28(38)34-12-8-18(9-13-34)35-21-7-3-11-32-26(21)33-27(35)37/h1-7,10-11,17-18,22,25,36H,8-9,12-15H2,(H,32,33,37)/t17-,22+,25+/m0/s1.
What are the key properties of [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8R,9S)-6-(2,3-difluorophenyl)-8-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 51353619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).