2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C16H16FNO — CID 83205722

IUPAC2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3cccc(F)c3)cc21
InChIInChI=1S/C16H16FNO/c17-14-6-3-4-12(8-14)9-18-10-13-5-1-2-7-16(19)15(13)11-18/h3-4,6,8,10-11H,1-2,5,7,9H2
InChIKeyNWGLLXVGASBSHV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.58
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83205722) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83205722
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3cccc(F)c3)cc21
InChIInChI=1S/C16H16FNO/c17-14-6-3-4-12(8-14)9-18-10-13-5-1-2-7-16(19)15(13)11-18/h3-4,6,8,10-11H,1-2,5,7,9H2
InChIKeyNWGLLXVGASBSHV-UHFFFAOYSA-N
XLogP3.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83205722) is 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(Cc3cccc(F)c3)cc21.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is NWGLLXVGASBSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c17-14-6-3-4-12(8-14)9-18-10-13-5-1-2-7-16(19)15(13)11-18/h3-4,6,8,10-11H,1-2,5,7,9H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 257.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83205722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).