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

C16H15F2NO — CID 83205876

IUPAC2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C16H15F2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10H,1-4,9H2
InChIKeyCXFCVNUBPCAYMD-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.72
Rot. Bonds2

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

2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83205876) has the molecular formula C16H15F2NO and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83205876
Molecular FormulaC16H15F2NO
Molecular Weight275.30 g/mol
Exact Mass275.11
IUPAC Name2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C16H15F2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10H,1-4,9H2
InChIKeyCXFCVNUBPCAYMD-UHFFFAOYSA-N
XLogP3.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83205876) is 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(Cc3ccc(F)cc3F)cc21.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is CXFCVNUBPCAYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10H,1-4,9H2.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 275.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).