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

C19H26ClFN2O2 — CID 91910549

IUPAC1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)6-8-22(9-7-19)10-15-4-3-5-17(20)18(15)21/h3-5,16H,6-13H2,1-2H3
InChIKeyYMQLDRGUXRWTSM-UHFFFAOYSA-N
MW368.88 g/mol
LogP3.19
Rot. Bonds4

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

1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91910549) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91910549
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC1CN(C(C)=O)CC12CCN(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)6-8-22(9-7-19)10-15-4-3-5-17(20)18(15)21/h3-5,16H,6-13H2,1-2H3
InChIKeyYMQLDRGUXRWTSM-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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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91910549) is 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COCC1CN(C(C)=O)CC12CCN(Cc1cccc(Cl)c1F)CC2.
What is the InChIKey of 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is YMQLDRGUXRWTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-14(24)23-11-16(12-25-2)19(13-23)6-8-22(9-7-19)10-15-4-3-5-17(20)18(15)21/h3-5,16H,6-13H2,1-2H3.
What are the key properties of 1-[8-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-[(3-chloro-2-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-[(3-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91910549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).