[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate

C18H17NO3 — CID 58946060

IUPAC[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCc2cccnc2C(=O)C1)c1ccccc1
InChIInChI=1S/C18H17NO3/c20-16-11-13(8-9-14-7-4-10-19-17(14)16)12-22-18(21)15-5-2-1-3-6-15/h1-7,10,13H,8-9,11-12H2/t13-/m1/s1
InChIKeyZOWQDZXJBWKETD-CYBMUJFWSA-N
MW295.34 g/mol
LogP3.07
Rot. Bonds3

About [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate

[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate (PubChem CID 58946060) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate.

Molecular Properties

Compound Name[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate
PubChem CID58946060
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CCc2cccnc2C(=O)C1)c1ccccc1
InChIInChI=1S/C18H17NO3/c20-16-11-13(8-9-14-7-4-10-19-17(14)16)12-22-18(21)15-5-2-1-3-6-15/h1-7,10,13H,8-9,11-12H2/t13-/m1/s1
InChIKeyZOWQDZXJBWKETD-CYBMUJFWSA-N
XLogP3.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate?
The IUPAC name of [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate (CID 58946060) is [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate.
What is the SMILES notation for [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate?
The canonical SMILES for [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate is O=C(OC[C@@H]1CCc2cccnc2C(=O)C1)c1ccccc1.
What is the InChIKey of [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate?
The InChIKey is ZOWQDZXJBWKETD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16-11-13(8-9-14-7-4-10-19-17(14)16)12-22-18(21)15-5-2-1-3-6-15/h1-7,10,13H,8-9,11-12H2/t13-/m1/s1.
What are the key properties of [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate?
[(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-9-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyridin-7-yl]methyl benzoate is sourced from PubChem (CID 58946060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).