1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C20H27FN2O3 — CID 91910538

IUPAC1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(C(=O)c1ccc(C)c(F)c1)CC2
InChIInChI=1S/C20H27FN2O3/c1-14-4-5-16(10-18(14)21)19(25)22-8-6-20(7-9-22)13-23(15(2)24)11-17(20)12-26-3/h4-5,10,17H,6-9,11-13H2,1-3H3
InChIKeyUESQSFQFSXILKQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.48
Rot. Bonds3

About 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91910538) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91910538
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(C(=O)c1ccc(C)c(F)c1)CC2
InChIInChI=1S/C20H27FN2O3/c1-14-4-5-16(10-18(14)21)19(25)22-8-6-20(7-9-22)13-23(15(2)24)11-17(20)12-26-3/h4-5,10,17H,6-9,11-13H2,1-3H3
InChIKeyUESQSFQFSXILKQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91910538) is 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COCC1CN(C(C)=O)CC12CCN(C(=O)c1ccc(C)c(F)c1)CC2.
What is the InChIKey of 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is UESQSFQFSXILKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14-4-5-16(10-18(14)21)19(25)22-8-6-20(7-9-22)13-23(15(2)24)11-17(20)12-26-3/h4-5,10,17H,6-9,11-13H2,1-3H3.
What are the key properties of 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 362.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-fluoro-4-methylbenzoyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91910538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).