(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

C21H22ClFN2O — CID 146118195

IUPAC(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2Cc2ccc(F)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O/c22-18-10-16(6-7-19(18)23)13-24-9-8-17-11-20(24)21(26)25(14-17)12-15-4-2-1-3-5-15/h1-7,10,17,20H,8-9,11-14H2/t17-,20+/m0/s1
InChIKeyZWWBRLMGGATXDQ-FXAWDEMLSA-N
MW372.87 g/mol
LogP4.10
Rot. Bonds4

About (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146118195) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146118195
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2Cc2ccc(F)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O/c22-18-10-16(6-7-19(18)23)13-24-9-8-17-11-20(24)21(26)25(14-17)12-15-4-2-1-3-5-15/h1-7,10,17,20H,8-9,11-14H2/t17-,20+/m0/s1
InChIKeyZWWBRLMGGATXDQ-FXAWDEMLSA-N
XLogP4.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146118195) is (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is O=C1[C@H]2C[C@H](CCN2Cc2ccc(F)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is ZWWBRLMGGATXDQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-18-10-16(6-7-19(18)23)13-24-9-8-17-11-20(24)21(26)25(14-17)12-15-4-2-1-3-5-15/h1-7,10,17,20H,8-9,11-14H2/t17-,20+/m0/s1.
What are the key properties of (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 372.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146118195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).