9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C17H22FNO2 — CID 56884172

IUPAC9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(F)cc1CN1CCC2(CCCO2)CCC1=O
InChIInChI=1S/C17H22FNO2/c1-13-3-4-15(18)11-14(13)12-19-9-8-17(6-2-10-21-17)7-5-16(19)20/h3-4,11H,2,5-10,12H2,1H3
InChIKeyQLACLGUHHZKRBK-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.20
Rot. Bonds2

About 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56884172) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56884172
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(F)cc1CN1CCC2(CCCO2)CCC1=O
InChIInChI=1S/C17H22FNO2/c1-13-3-4-15(18)11-14(13)12-19-9-8-17(6-2-10-21-17)7-5-16(19)20/h3-4,11H,2,5-10,12H2,1H3
InChIKeyQLACLGUHHZKRBK-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56884172) is 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is Cc1ccc(F)cc1CN1CCC2(CCCO2)CCC1=O.
What is the InChIKey of 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is QLACLGUHHZKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-13-3-4-15(18)11-14(13)12-19-9-8-17(6-2-10-21-17)7-5-16(19)20/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 291.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56884172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).