[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C16H23BrN2O — CID 54667093

IUPAC[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCN1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C16H23BrN2O/c1-18-8-2-3-9-19-14(10-18)16(15(19)11-20)12-4-6-13(17)7-5-12/h4-7,14-16,20H,2-3,8-11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyIONGPUPOKVRUOO-HRCADAONSA-N
MW339.28 g/mol
LogP2.30
Rot. Bonds2

About [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667093) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667093
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCN1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C16H23BrN2O/c1-18-8-2-3-9-19-14(10-18)16(15(19)11-20)12-4-6-13(17)7-5-12/h4-7,14-16,20H,2-3,8-11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyIONGPUPOKVRUOO-HRCADAONSA-N
XLogP2.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667093) is [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CN1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is IONGPUPOKVRUOO-HRCADAONSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18-8-2-3-9-19-14(10-18)16(15(19)11-20)12-4-6-13(17)7-5-12/h4-7,14-16,20H,2-3,8-11H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 339.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).