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

C28H27F2N5O4 — CID 51357857

IUPAC[(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)28(38)11-8-22(24-17(16-28)4-2-12-31-24)39-27(37)34-14-9-18(10-15-34)35-21-7-3-13-32-25(21)33-26(35)36/h1-7,12-13,18,22,38H,8-11,14-16H2,(H,32,33,36)/t22-,28+/m1/s1
InChIKeySEDRSDAVRCXOAF-DFHRPNOPSA-N
MW535.55 g/mol
LogP4.14
Rot. Bonds3

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

[(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 51357857) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID51357857
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name[(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)28(38)11-8-22(24-17(16-28)4-2-12-31-24)39-27(37)34-14-9-18(10-15-34)35-21-7-3-13-32-25(21)33-26(35)36/h1-7,12-13,18,22,38H,8-11,14-16H2,(H,32,33,36)/t22-,28+/m1/s1
InChIKeySEDRSDAVRCXOAF-DFHRPNOPSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[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,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 51357857) is [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-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 [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-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]1CC[C@@](O)(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is SEDRSDAVRCXOAF-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c29-20-6-1-5-19(23(20)30)28(38)11-8-22(24-17(16-28)4-2-12-31-24)39-27(37)34-14-9-18(10-15-34)35-21-7-3-13-32-25(21)33-26(35)36/h1-7,12-13,18,22,38H,8-11,14-16H2,(H,32,33,36)/t22-,28+/m1/s1.
What are the key properties of [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R)-6-(2,3-difluorophenyl)-6-hydroxy-5,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 51357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).