[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate

C21H29FN2O3 — CID 175105214

IUPAC[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(F)c1C)C2
InChIInChI=1S/C21H29FN2O3/c1-4-5-6-8-14(2)19(26)27-20-21(11-23-20)12-24(13-21)18(25)16-9-7-10-17(22)15(16)3/h7,9-10,14,20,23H,4-6,8,11-13H2,1-3H3
InChIKeyNBWCIWUGXLJUNV-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.27
Rot. Bonds7

About [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate

[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate (PubChem CID 175105214) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate.

Molecular Properties

Compound Name[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
PubChem CID175105214
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(F)c1C)C2
InChIInChI=1S/C21H29FN2O3/c1-4-5-6-8-14(2)19(26)27-20-21(11-23-20)12-24(13-21)18(25)16-9-7-10-17(22)15(16)3/h7,9-10,14,20,23H,4-6,8,11-13H2,1-3H3
InChIKeyNBWCIWUGXLJUNV-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
CID 175112914
methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
CID 175516789
[6-(hydroxymethyl)-2-azaspiro[3.3]heptan-3-yl] 2-methylheptanoate
CID 175070506
[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
CID 175175099
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
[7-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-methylnonanoate
CID 155345209
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
1-(3-fluoro-2-octan-2-yloxyphenyl)ethanone
CID 114058524
1-(3-fluoro-2-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556548
[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
CID 175017915

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The IUPAC name of [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate (CID 175105214) is [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate.
What is the SMILES notation for [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The canonical SMILES for [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate is CCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(F)c1C)C2.
What is the InChIKey of [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The InChIKey is NBWCIWUGXLJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-4-5-6-8-14(2)19(26)27-20-21(11-23-20)12-24(13-21)18(25)16-9-7-10-17(22)15(16)3/h7,9-10,14,20,23H,4-6,8,11-13H2,1-3H3.
What are the key properties of [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate has a molecular weight of 376.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate is sourced from PubChem (CID 175105214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).