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

C17H21FN4O2 — CID 58085853

IUPAC2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(N)nc13)C2
InChIInChI=1S/C17H21FN4O2/c1-22-11-3-2-4-12(22)8-10(7-11)20-16(23)13-5-9(18)6-14-15(13)21-17(19)24-14/h5-6,10-12H,2-4,7-8H2,1H3,(H2,19,21)(H,20,23)
InChIKeySBGQXCTXPXPANV-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.29
Rot. Bonds2

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

2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 58085853) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID58085853
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(N)nc13)C2
InChIInChI=1S/C17H21FN4O2/c1-22-11-3-2-4-12(22)8-10(7-11)20-16(23)13-5-9(18)6-14-15(13)21-17(19)24-14/h5-6,10-12H,2-4,7-8H2,1H3,(H2,19,21)(H,20,23)
InChIKeySBGQXCTXPXPANV-UHFFFAOYSA-N
XLogP2.29
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 58085853) is 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is CN1C2CCCC1CC(NC(=O)c1cc(F)cc3oc(N)nc13)C2.
What is the InChIKey of 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is SBGQXCTXPXPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-22-11-3-2-4-12(22)8-10(7-11)20-16(23)13-5-9(18)6-14-15(13)21-17(19)24-14/h5-6,10-12H,2-4,7-8H2,1H3,(H2,19,21)(H,20,23).
What are the key properties of 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 58085853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).