2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C20H25ClFN3O2 — CID 68999926

IUPAC2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(C4CC4)nc13)C2.Cl
InChIInChI=1S/C20H24FN3O2.ClH/c1-24-14-3-2-4-15(24)10-13(9-14)22-19(25)16-7-12(21)8-17-18(16)23-20(26-17)11-5-6-11;/h7-8,11,13-15H,2-6,9-10H2,1H3,(H,22,25);1H
InChIKeyQFSUFYXCZRCYCR-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.01
Rot. Bonds3

About 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 68999926) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID68999926
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(C4CC4)nc13)C2.Cl
InChIInChI=1S/C20H24FN3O2.ClH/c1-24-14-3-2-4-15(24)10-13(9-14)22-19(25)16-7-12(21)8-17-18(16)23-20(26-17)11-5-6-11;/h7-8,11,13-15H,2-6,9-10H2,1H3,(H,22,25);1H
InChIKeyQFSUFYXCZRCYCR-UHFFFAOYSA-N
XLogP4.01
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 68999926) is 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(C4CC4)nc13)C2.Cl.
What is the InChIKey of 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is QFSUFYXCZRCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.ClH/c1-24-14-3-2-4-15(24)10-13(9-14)22-19(25)16-7-12(21)8-17-18(16)23-20(26-17)11-5-6-11;/h7-8,11,13-15H,2-6,9-10H2,1H3,(H,22,25);1H.
What are the key properties of 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 393.89 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 68999926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).