(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C18H20ClN3O2 — CID 16669725

IUPAC(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-21-9-8-20-17(21)18(24)10-12-6-7-13(11-18)22(12)16(23)14-4-2-3-5-15(14)19/h2-5,8-9,12-13,24H,6-7,10-11H2,1H3
InChIKeyWYGVKHMERJAMLF-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.73
Rot. Bonds2

About (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 16669725) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID16669725
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-21-9-8-20-17(21)18(24)10-12-6-7-13(11-18)22(12)16(23)14-4-2-3-5-15(14)19/h2-5,8-9,12-13,24H,6-7,10-11H2,1H3
InChIKeyWYGVKHMERJAMLF-UHFFFAOYSA-N
XLogP2.73
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 16669725) is (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is WYGVKHMERJAMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-21-9-8-20-17(21)18(24)10-12-6-7-13(11-18)22(12)16(23)14-4-2-3-5-15(14)19/h2-5,8-9,12-13,24H,6-7,10-11H2,1H3.
What are the key properties of (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 16669725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).