9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C22H31ClFN3O2 — CID 171711095

IUPAC9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCN1CC2(CCC1=O)CCN(C(=O)c1cc(CC3CCNC3)ccc1F)CC2.Cl
InChIInChI=1S/C22H30FN3O2.ClH/c1-25-15-22(6-4-20(25)27)7-10-26(11-8-22)21(28)18-13-16(2-3-19(18)23)12-17-5-9-24-14-17;/h2-3,13,17,24H,4-12,14-15H2,1H3;1H
InChIKeyDTFUUWMBPCUYIJ-UHFFFAOYSA-N
MW423.96 g/mol
LogP2.87
Rot. Bonds3

About 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride

9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 171711095) has the molecular formula C22H31ClFN3O2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

Compound Name9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
PubChem CID171711095
Molecular FormulaC22H31ClFN3O2
Molecular Weight423.96 g/mol
Exact Mass423.21
IUPAC Name9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCN1CC2(CCC1=O)CCN(C(=O)c1cc(CC3CCNC3)ccc1F)CC2.Cl
InChIInChI=1S/C22H30FN3O2.ClH/c1-25-15-22(6-4-20(25)27)7-10-26(11-8-22)21(28)18-13-16(2-3-19(18)23)12-17-5-9-24-14-17;/h2-3,13,17,24H,4-12,14-15H2,1H3;1H
InChIKeyDTFUUWMBPCUYIJ-UHFFFAOYSA-N
XLogP2.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]piperidin-4-yl]-1-methylpyridin-2-one;hydrochloride
CID 171707965
7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171325716
9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935399
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171707945
9-(3-hydroxy-2-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72865625
[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171324934
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
(5-chloro-2-fluorophenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 117044862
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712860
2-methyl-9-(1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 77092196
8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 70761976
2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
CID 171711219

Frequently Asked Questions

What is the IUPAC name of 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The IUPAC name of 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 171711095) is 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride.
What is the SMILES notation for 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The canonical SMILES for 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride is CN1CC2(CCC1=O)CCN(C(=O)c1cc(CC3CCNC3)ccc1F)CC2.Cl.
What is the InChIKey of 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The InChIKey is DTFUUWMBPCUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2.ClH/c1-25-15-22(6-4-20(25)27)7-10-26(11-8-22)21(28)18-13-16(2-3-19(18)23)12-17-5-9-24-14-17;/h2-3,13,17,24H,4-12,14-15H2,1H3;1H.
What are the key properties of 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 423.96 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 171711095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).