3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one

C18H19NO3 — CID 110273810

IUPAC3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
SMILESCC(=O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C18H19NO3/c1-12(20)16-17(21)14-10-6-3-7-11-15(14)19(18(16)22)13-8-4-2-5-9-13/h2,4-5,8-9,21H,3,6-7,10-11H2,1H3
InChIKeyBDOXHWWGEWQROZ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.01
Rot. Bonds2

About 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one

3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one (PubChem CID 110273810) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
PubChem CID110273810
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
SMILESCC(=O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C18H19NO3/c1-12(20)16-17(21)14-10-6-3-7-11-15(14)19(18(16)22)13-8-4-2-5-9-13/h2,4-5,8-9,21H,3,6-7,10-11H2,1H3
InChIKeyBDOXHWWGEWQROZ-UHFFFAOYSA-N
XLogP3.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one (CID 110273810) is 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one is CC(=O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCCC2.
What is the InChIKey of 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one?
The InChIKey is BDOXHWWGEWQROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(20)16-17(21)14-10-6-3-7-11-15(14)19(18(16)22)13-8-4-2-5-9-13/h2,4-5,8-9,21H,3,6-7,10-11H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one?
3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one is sourced from PubChem (CID 110273810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).