3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H23FN2O4S — CID 66902092

IUPAC3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C21H23FN2O4S/c22-19-8-6-18(7-9-19)15-29(26,27)24-12-10-21(11-13-24)16-23(20(25)28-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyWFDQJMUNORBPCJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.14
Rot. Bonds5

About 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902092) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66902092
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C21H23FN2O4S/c22-19-8-6-18(7-9-19)15-29(26,27)24-12-10-21(11-13-24)16-23(20(25)28-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyWFDQJMUNORBPCJ-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902092) is 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is WFDQJMUNORBPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c22-19-8-6-18(7-9-19)15-29(26,27)24-12-10-21(11-13-24)16-23(20(25)28-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2.
What are the key properties of 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[(4-fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).