1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one

C19H26F2N2O2 — CID 45196965

IUPAC1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C19H26F2N2O2/c1-25-11-6-17(24)23-10-8-19(14-23)7-3-9-22(13-19)12-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3
InChIKeyBXUNZFLCQMKXAT-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.82
Rot. Bonds5

About 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one

1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one (PubChem CID 45196965) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one
PubChem CID45196965
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C19H26F2N2O2/c1-25-11-6-17(24)23-10-8-19(14-23)7-3-9-22(13-19)12-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3
InChIKeyBXUNZFLCQMKXAT-UHFFFAOYSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one (CID 45196965) is 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2)C1.
What is the InChIKey of 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one?
The InChIKey is BXUNZFLCQMKXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-25-11-6-17(24)23-10-8-19(14-23)7-3-9-22(13-19)12-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3.
What are the key properties of 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one?
1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one has a molecular weight of 352.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 45196965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).