1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

C20H27FN2O5S — CID 91912904

IUPAC1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C12CCOCC2
InChIInChI=1S/C20H27FN2O5S/c1-27-18-19(24)23(20(18)8-12-28-13-9-20)16-6-10-22(11-7-16)29(25,26)14-15-4-2-3-5-17(15)21/h2-5,16,18H,6-14H2,1H3
InChIKeyQPCSIJZOMCEPBR-UHFFFAOYSA-N
MW426.51 g/mol
LogP1.53
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (PubChem CID 91912904) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
PubChem CID91912904
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C12CCOCC2
InChIInChI=1S/C20H27FN2O5S/c1-27-18-19(24)23(20(18)8-12-28-13-9-20)16-6-10-22(11-7-16)29(25,26)14-15-4-2-3-5-17(15)21/h2-5,16,18H,6-14H2,1H3
InChIKeyQPCSIJZOMCEPBR-UHFFFAOYSA-N
XLogP1.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The IUPAC name of 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (CID 91912904) is 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is COC1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C12CCOCC2.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The InChIKey is QPCSIJZOMCEPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-27-18-19(24)23(20(18)8-12-28-13-9-20)16-6-10-22(11-7-16)29(25,26)14-15-4-2-3-5-17(15)21/h2-5,16,18H,6-14H2,1H3.
What are the key properties of 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one has a molecular weight of 426.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 91912904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).