N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide

C23H26ClFN4O3 — CID 58946895

IUPACN-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CNCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H26ClFN4O3/c1-15(30)27-21-8-17(24)4-7-22(21)32-14-23(31)29-19-9-26-10-20(29)13-28(12-19)11-16-2-5-18(25)6-3-16/h2-8,19-20,26H,9-14H2,1H3,(H,27,30)
InChIKeyBBFBEPUPJCNGMQ-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.50
Rot. Bonds6

About N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide

N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide (PubChem CID 58946895) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
PubChem CID58946895
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC NameN-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CNCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H26ClFN4O3/c1-15(30)27-21-8-17(24)4-7-22(21)32-14-23(31)29-19-9-26-10-20(29)13-28(12-19)11-16-2-5-18(25)6-3-16/h2-8,19-20,26H,9-14H2,1H3,(H,27,30)
InChIKeyBBFBEPUPJCNGMQ-UHFFFAOYSA-N
XLogP2.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
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
tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 69367903
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide
CID 163646123
7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154373294
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263874
[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 59393976
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 58946742

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide (CID 58946895) is N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CNCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide?
The InChIKey is BBFBEPUPJCNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-15(30)27-21-8-17(24)4-7-22(21)32-14-23(31)29-19-9-26-10-20(29)13-28(12-19)11-16-2-5-18(25)6-3-16/h2-8,19-20,26H,9-14H2,1H3,(H,27,30).
What are the key properties of N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide?
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide has a molecular weight of 460.94 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide is sourced from PubChem (CID 58946895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).