[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

C28H26F2N6O4 — CID 89176602

IUPAC[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@@H]1CCC(c2cccc(F)c2F)/C(=N/O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H26F2N6O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)34-39)5-2-12-31-25)40-28(38)35-14-10-16(11-15-35)36-21-7-3-13-32-26(21)33-27(36)37/h1-7,12-13,16,18,22,39H,8-11,14-15H2,(H,32,33,37)/b34-24-/t18?,22-/m1/s1
InChIKeyJEVDEAVMCJEMLT-BZLUOXAXSA-N
MW548.55 g/mol
LogP4.67
Rot. Bonds3

About [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 89176602) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID89176602
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC Name[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@@H]1CCC(c2cccc(F)c2F)/C(=N/O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H26F2N6O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)34-39)5-2-12-31-25)40-28(38)35-14-10-16(11-15-35)36-21-7-3-13-32-26(21)33-27(36)37/h1-7,12-13,16,18,22,39H,8-11,14-15H2,(H,32,33,37)/b34-24-/t18?,22-/m1/s1
InChIKeyJEVDEAVMCJEMLT-BZLUOXAXSA-N
XLogP4.67
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 89176602) is [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is O=C(O[C@@H]1CCC(c2cccc(F)c2F)/C(=N/O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is JEVDEAVMCJEMLT-BZLUOXAXSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)34-39)5-2-12-31-25)40-28(38)35-14-10-16(11-15-35)36-21-7-3-13-32-26(21)33-27(36)37/h1-7,12-13,16,18,22,39H,8-11,14-15H2,(H,32,33,37)/b34-24-/t18?,22-/m1/s1.
What are the key properties of [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 548.55 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89176602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).