N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide

C25H29ClFN3O3 — CID 163646123

IUPACN-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Cl)ccc1CCC(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C25H29ClFN3O3/c1-33-16-24(31)28-23-12-19(26)6-4-18(23)5-11-25(32)30-21-9-10-22(30)15-29(14-21)13-17-2-7-20(27)8-3-17/h2-4,6-8,12,21-22H,5,9-11,13-16H2,1H3,(H,28,31)
InChIKeyIIJGWGVDDMMGSO-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.87
Rot. Bonds8

About N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide

N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide (PubChem CID 163646123) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide
PubChem CID163646123
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC NameN-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Cl)ccc1CCC(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C25H29ClFN3O3/c1-33-16-24(31)28-23-12-19(26)6-4-18(23)5-11-25(32)30-21-9-10-22(30)15-29(14-21)13-17-2-7-20(27)8-3-17/h2-4,6-8,12,21-22H,5,9-11,13-16H2,1H3,(H,28,31)
InChIKeyIIJGWGVDDMMGSO-UHFFFAOYSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propan-2-ylurea
CID 58946877
N-[1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-2-methoxyacetamide
CID 6488633
N-[2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-2-methoxyacetamide
CID 102554121
N-[2-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methoxyacetamide
CID 99778343
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propylurea
CID 58946893
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea
CID 58946919
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
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
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide?
The IUPAC name of 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) is N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(Cl)ccc1CCC(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide?
The InChIKey is IIJGWGVDDMMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-33-16-24(31)28-23-12-19(26)6-4-18(23)5-11-25(32)30-21-9-10-22(30)15-29(14-21)13-17-2-7-20(27)8-3-17/h2-4,6-8,12,21-22H,5,9-11,13-16H2,1H3,(H,28,31).
What are the key properties of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide?
N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide has a molecular weight of 473.98 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 163646123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).