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

C17H18FNO2 — CID 104792917

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESCOc1cccc(Cn2cc3c(c2)C(=O)CCCC3)c1F
InChIInChI=1S/C17H18FNO2/c1-21-16-8-4-6-13(17(16)18)10-19-9-12-5-2-3-7-15(20)14(12)11-19/h4,6,8-9,11H,2-3,5,7,10H2,1H3
InChIKeyPZZHHUUTLOGHTP-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.59
Rot. Bonds3

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

2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 104792917) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID104792917
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESCOc1cccc(Cn2cc3c(c2)C(=O)CCCC3)c1F
InChIInChI=1S/C17H18FNO2/c1-21-16-8-4-6-13(17(16)18)10-19-9-12-5-2-3-7-15(20)14(12)11-19/h4,6,8-9,11H,2-3,5,7,10H2,1H3
InChIKeyPZZHHUUTLOGHTP-UHFFFAOYSA-N
XLogP3.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208382
2-[(5-bromo-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208005
2-[(2-bromo-4-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208843
methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
CID 83207496
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrol-3-yl]methanol
CID 113453676
4-[(2-fluoro-3-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one
CID 104792196
2-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83205586
2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83207378
2-pentyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206679
2-(3,3-dimethylbutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83208488
2-[(2,4,6-trimethylphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 104792917) is 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is COc1cccc(Cn2cc3c(c2)C(=O)CCCC3)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is PZZHHUUTLOGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-16-8-4-6-13(17(16)18)10-19-9-12-5-2-3-7-15(20)14(12)11-19/h4,6,8-9,11H,2-3,5,7,10H2,1H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 287.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 104792917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).