9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C21H22ClFN2O2 — CID 134807203

IUPAC9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(c2ccc(F)cc2)CCOC12CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-16(19)15-24-11-9-21(10-12-24)20(26)25(13-14-27-21)18-7-5-17(23)6-8-18/h1-8H,9-15H2
InChIKeyDABAWVRSAMQMTB-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.88
Rot. Bonds3

About 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 134807203) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID134807203
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESO=C1N(c2ccc(F)cc2)CCOC12CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-16(19)15-24-11-9-21(10-12-24)20(26)25(13-14-27-21)18-7-5-17(23)6-8-18/h1-8H,9-15H2
InChIKeyDABAWVRSAMQMTB-UHFFFAOYSA-N
XLogP3.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 134807203) is 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is O=C1N(c2ccc(F)cc2)CCOC12CCN(Cc1ccccc1Cl)CC2.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is DABAWVRSAMQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-16(19)15-24-11-9-21(10-12-24)20(26)25(13-14-27-21)18-7-5-17(23)6-8-18/h1-8H,9-15H2.
What are the key properties of 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 388.87 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 134807203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).