1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C19H26ClFN2O2 — CID 91910550

IUPAC1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)5-7-22(8-6-19)10-15-3-4-17(20)18(21)9-15/h3-4,9,16H,5-8,10-13H2,1-2H3
InChIKeyHIFUTGADHQFZIL-UHFFFAOYSA-N
MW368.88 g/mol
LogP3.19
Rot. Bonds4

About 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91910550) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91910550
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)5-7-22(8-6-19)10-15-3-4-17(20)18(21)9-15/h3-4,9,16H,5-8,10-13H2,1-2H3
InChIKeyHIFUTGADHQFZIL-UHFFFAOYSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{4-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921302
[1-(4-Chloro-3-fluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91785763
[8-(3-Chloro-4-fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91922082
1-[4-[1-[(4-Chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-2-ethoxyethanone
CID 45226715
[1-(4-Chloro-2-fluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002
[2-(4-Chloro-3-fluorobenzyl)-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91910491
8-[(4-Chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 91910520
1-{8-[(3-Chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-YL}ethan-1-one
CID 91910549
1-[4-(Methoxymethyl)-8-[(2,4,5-trifluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91910551
1-[4-[(3S,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921237
[8-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921810
[8-[(3-Chloro-2-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921811

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91910550) is 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COCC1CN(C(C)=O)CC12CCN(Cc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is HIFUTGADHQFZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)5-7-22(8-6-19)10-15-3-4-17(20)18(21)9-15/h3-4,9,16H,5-8,10-13H2,1-2H3.
What are the key properties of 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 368.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-chloro-3-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91910550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).