(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

C15H16FNO2 — CID 59730631

IUPAC(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)C3C/C(=C\F)C2C3)cc1
InChIInChI=1S/C15H16FNO2/c1-19-13-4-2-10(3-5-13)9-17-14-7-11(15(17)18)6-12(14)8-16/h2-5,8,11,14H,6-7,9H2,1H3/b12-8+
InChIKeyKOCQVRPOIGQFQC-XYOKQWHBSA-N
MW261.30 g/mol
LogP2.67
Rot. Bonds3

About (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 59730631) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID59730631
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)C3C/C(=C\F)C2C3)cc1
InChIInChI=1S/C15H16FNO2/c1-19-13-4-2-10(3-5-13)9-17-14-7-11(15(17)18)6-12(14)8-16/h2-5,8,11,14H,6-7,9H2,1H3/b12-8+
InChIKeyKOCQVRPOIGQFQC-XYOKQWHBSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 59730631) is (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is COc1ccc(CN2C(=O)C3C/C(=C\F)C2C3)cc1.
What is the InChIKey of (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KOCQVRPOIGQFQC-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-19-13-4-2-10(3-5-13)9-17-14-7-11(15(17)18)6-12(14)8-16/h2-5,8,11,14H,6-7,9H2,1H3/b12-8+.
What are the key properties of (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
(6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 261.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(fluoromethylidene)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 59730631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).