2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C17H20FNO2 — CID 83211518

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCOc1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1F
InChIInChI=1S/C17H20FNO2/c1-21-17-7-6-12(8-15(17)18)9-19-10-13-4-2-3-5-16(20)14(13)11-19/h6-8,10-11,16,20H,2-5,9H2,1H3
InChIKeyLKWURYWFURDMOR-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83211518) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83211518
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCOc1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1F
InChIInChI=1S/C17H20FNO2/c1-21-17-7-6-12(8-15(17)18)9-19-10-13-4-2-3-5-16(20)14(13)11-19/h6-8,10-11,16,20H,2-5,9H2,1H3
InChIKeyLKWURYWFURDMOR-UHFFFAOYSA-N
XLogP3.44
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83211518) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is COc1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is LKWURYWFURDMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-21-17-7-6-12(8-15(17)18)9-19-10-13-4-2-3-5-16(20)14(13)11-19/h6-8,10-11,16,20H,2-5,9H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 289.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83211518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).