N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

C23H26FN3O3 — CID 97331270

IUPACN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1F
InChIInChI=1S/C23H26FN3O3/c1-30-21-8-7-16(11-20(21)24)12-22(28)25-13-19-15-27(18-9-10-26(19)14-18)23(29)17-5-3-2-4-6-17/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyZPHPFNFGAMDALX-OALUTQOASA-N
MW411.48 g/mol
LogP2.09
Rot. Bonds6

About N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 97331270) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID97331270
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC NameN-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1F
InChIInChI=1S/C23H26FN3O3/c1-30-21-8-7-16(11-20(21)24)12-22(28)25-13-19-15-27(18-9-10-26(19)14-18)23(29)17-5-3-2-4-6-17/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyZPHPFNFGAMDALX-OALUTQOASA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509889
2-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143639
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505
1-anilino-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116555256
1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 47022865
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (CID 97331270) is N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1F.
What is the InChIKey of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is ZPHPFNFGAMDALX-OALUTQOASA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-30-21-8-7-16(11-20(21)24)12-22(28)25-13-19-15-27(18-9-10-26(19)14-18)23(29)17-5-3-2-4-6-17/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,25,28)/t18-,19-/m0/s1.
What are the key properties of N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 97331270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).