1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one

C17H23ClN2O2 — CID 97392744

IUPAC1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CN(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C17H23ClN2O2/c1-22-8-5-16(21)20-7-6-17(13-20)11-19(12-17)10-14-3-2-4-15(18)9-14/h2-4,9H,5-8,10-13H2,1H3
InChIKeyPLOHLVDFDZFXGY-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one

1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one (PubChem CID 97392744) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
PubChem CID97392744
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CN(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C17H23ClN2O2/c1-22-8-5-16(21)20-7-6-17(13-20)11-19(12-17)10-14-3-2-4-15(18)9-14/h2-4,9H,5-8,10-13H2,1H3
InChIKeyPLOHLVDFDZFXGY-UHFFFAOYSA-N
XLogP2.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one (CID 97392744) is 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC2(CN(Cc3cccc(Cl)c3)C2)C1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one?
The InChIKey is PLOHLVDFDZFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-22-8-5-16(21)20-7-6-17(13-20)11-19(12-17)10-14-3-2-4-15(18)9-14/h2-4,9H,5-8,10-13H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one?
1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one has a molecular weight of 322.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97392744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).