1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one

C20H29FN2O2 — CID 97450362

IUPAC1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C20H29FN2O2/c1-25-14-5-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)16-17-3-2-4-18(21)15-17/h2-4,15H,5-14,16H2,1H3
InChIKeyVVKHTCMZCQLAQU-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.07
Rot. Bonds5

About 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one (PubChem CID 97450362) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
PubChem CID97450362
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C20H29FN2O2/c1-25-14-5-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)16-17-3-2-4-18(21)15-17/h2-4,15H,5-14,16H2,1H3
InChIKeyVVKHTCMZCQLAQU-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one (CID 97450362) is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one?
The InChIKey is VVKHTCMZCQLAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-25-14-5-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)16-17-3-2-4-18(21)15-17/h2-4,15H,5-14,16H2,1H3.
What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one?
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one has a molecular weight of 348.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97450362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).