9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C21H22BrF2N3O2 — CID 134458739

IUPAC9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCN1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrF2N3O2/c1-26-9-14-11-27(20(28)25-19-7-17(23)6-18(24)8-19)12-15(10-26)21(14,29)13-2-4-16(22)5-3-13/h2-8,14-15,29H,9-12H2,1H3,(H,25,28)
InChIKeyYRSDDCQHPZQVFA-UHFFFAOYSA-N
MW466.33 g/mol
LogP3.64
Rot. Bonds2

About 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 134458739) has the molecular formula C21H22BrF2N3O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID134458739
Molecular FormulaC21H22BrF2N3O2
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Name9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCN1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrF2N3O2/c1-26-9-14-11-27(20(28)25-19-7-17(23)6-18(24)8-19)12-15(10-26)21(14,29)13-2-4-16(22)5-3-13/h2-8,14-15,29H,9-12H2,1H3,(H,25,28)
InChIKeyYRSDDCQHPZQVFA-UHFFFAOYSA-N
XLogP3.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 134458739) is 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is CN1CC2CN(C(=O)Nc3cc(F)cc(F)c3)CC(C1)C2(O)c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is YRSDDCQHPZQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2N3O2/c1-26-9-14-11-27(20(28)25-19-7-17(23)6-18(24)8-19)12-15(10-26)21(14,29)13-2-4-16(22)5-3-13/h2-8,14-15,29H,9-12H2,1H3,(H,25,28).
What are the key properties of 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 134458739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).