9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

C16H19ClFN3O3 — CID 141162682

IUPAC9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2C(=O)CCl
InChIInChI=1S/C16H19ClFN3O3/c17-5-15(22)21-13-7-19(6-11-1-3-12(18)4-2-11)8-14(21)10-20(9-13)16(23)24/h1-4,13-14H,5-10H2,(H,23,24)
InChIKeyOFQJBSPAFPTGNE-UHFFFAOYSA-N
MW355.80 g/mol
LogP1.44
Rot. Bonds3

About 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 141162682) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID141162682
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2C(=O)CCl
InChIInChI=1S/C16H19ClFN3O3/c17-5-15(22)21-13-7-19(6-11-1-3-12(18)4-2-11)8-14(21)10-20(9-13)16(23)24/h1-4,13-14H,5-10H2,(H,23,24)
InChIKeyOFQJBSPAFPTGNE-UHFFFAOYSA-N
XLogP1.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid 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

7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154370154
1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
CID 87480565
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
CID 72852202
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone
CID 72901959
tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 159450888
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 141162682) is 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2C(=O)CCl.
What is the InChIKey of 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is OFQJBSPAFPTGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c17-5-15(22)21-13-7-19(6-11-1-3-12(18)4-2-11)8-14(21)10-20(9-13)16(23)24/h1-4,13-14H,5-10H2,(H,23,24).
What are the key properties of 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 355.80 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 141162682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).