(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

C22H23FN2O3 — CID 146118263

IUPAC(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCOc1cccc(C(=O)N2CC[C@H]3C[C@@H]2C(=O)N(Cc2cccc(F)c2)C3)c1
InChIInChI=1S/C22H23FN2O3/c1-28-19-7-3-5-17(12-19)21(26)25-9-8-16-11-20(25)22(27)24(14-16)13-15-4-2-6-18(23)10-15/h2-7,10,12,16,20H,8-9,11,13-14H2,1H3/t16-,20+/m0/s1
InChIKeyAZBNQSSUGMVMTK-OXJNMPFZSA-N
MW382.44 g/mol
LogP3.10
Rot. Bonds4

About (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146118263) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146118263
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCOc1cccc(C(=O)N2CC[C@H]3C[C@@H]2C(=O)N(Cc2cccc(F)c2)C3)c1
InChIInChI=1S/C22H23FN2O3/c1-28-19-7-3-5-17(12-19)21(26)25-9-8-16-11-20(25)22(27)24(14-16)13-15-4-2-6-18(23)10-15/h2-7,10,12,16,20H,8-9,11,13-14H2,1H3/t16-,20+/m0/s1
InChIKeyAZBNQSSUGMVMTK-OXJNMPFZSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-7-(cyclopentylmethyl)-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118283
(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118270
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118109
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
1-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71687072
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
2-(3-fluorophenyl)-1-(3-methoxyphenyl)ethanone
CID 60797583
(3R)-1-benzyl-3-ethyl-7-fluoro-4-(3-methoxybenzoyl)-3H-quinoxalin-2-one
CID 69221455
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146118263) is (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is COc1cccc(C(=O)N2CC[C@H]3C[C@@H]2C(=O)N(Cc2cccc(F)c2)C3)c1.
What is the InChIKey of (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is AZBNQSSUGMVMTK-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-28-19-7-3-5-17(12-19)21(26)25-9-8-16-11-20(25)22(27)24(14-16)13-15-4-2-6-18(23)10-15/h2-7,10,12,16,20H,8-9,11,13-14H2,1H3/t16-,20+/m0/s1.
What are the key properties of (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 382.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146118263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).