(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride

C12H17ClFN3O — CID 162726325

IUPAC(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.Fc1ccc(CN2[C@@H]3CNC[C@H]2COC3)nc1
InChIInChI=1S/C12H16FN3O.ClH/c13-9-1-2-10(15-3-9)6-16-11-4-14-5-12(16)8-17-7-11;/h1-3,11-12,14H,4-8H2;1H/t11-,12+;
InChIKeyVBDBXQMEJXWJQX-IWKKHLOMSA-N
MW273.74 g/mol
LogP0.82
Rot. Bonds2

About (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride

(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride (PubChem CID 162726325) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
PubChem CID162726325
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
SMILESCl.Fc1ccc(CN2[C@@H]3CNC[C@H]2COC3)nc1
InChIInChI=1S/C12H16FN3O.ClH/c13-9-1-2-10(15-3-9)6-16-11-4-14-5-12(16)8-17-7-11;/h1-3,11-12,14H,4-8H2;1H/t11-,12+;
InChIKeyVBDBXQMEJXWJQX-IWKKHLOMSA-N
XLogP0.82
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The IUPAC name of (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride (CID 162726325) is (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride.
What is the SMILES notation for (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The canonical SMILES for (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride is Cl.Fc1ccc(CN2[C@@H]3CNC[C@H]2COC3)nc1.
What is the InChIKey of (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
The InChIKey is VBDBXQMEJXWJQX-IWKKHLOMSA-N. The full InChI is InChI=1S/C12H16FN3O.ClH/c13-9-1-2-10(15-3-9)6-16-11-4-14-5-12(16)8-17-7-11;/h1-3,11-12,14H,4-8H2;1H/t11-,12+;.
What are the key properties of (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride?
(1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride has a molecular weight of 273.74 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-[(5-fluoro-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride is sourced from PubChem (CID 162726325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).