1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C19H27FN2O4S — CID 91922170

IUPAC1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(S(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C19H27FN2O4S/c1-15(23)21-11-17(12-26-2)19(14-21)7-9-22(10-8-19)27(24,25)13-16-3-5-18(20)6-4-16/h3-6,17H,7-14H2,1-2H3
InChIKeyUGOVJHJDTXKTNA-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.86
Rot. Bonds5

About 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91922170) has the molecular formula C19H27FN2O4S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91922170
Molecular FormulaC19H27FN2O4S
Molecular Weight398.50 g/mol
Exact Mass398.17
IUPAC Name1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(S(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C19H27FN2O4S/c1-15(23)21-11-17(12-26-2)19(14-21)7-9-22(10-8-19)27(24,25)13-16-3-5-18(20)6-4-16/h3-6,17H,7-14H2,1-2H3
InChIKeyUGOVJHJDTXKTNA-UHFFFAOYSA-N
XLogP1.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91922170) is 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COCC1CN(C(C)=O)CC12CCN(S(=O)(=O)Cc1ccc(F)cc1)CC2.
What is the InChIKey of 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is UGOVJHJDTXKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4S/c1-15(23)21-11-17(12-26-2)19(14-21)7-9-22(10-8-19)27(24,25)13-16-3-5-18(20)6-4-16/h3-6,17H,7-14H2,1-2H3.
What are the key properties of 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 398.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-fluorophenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91922170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).