N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide

C19H26FN2O+ — CID 7037973

IUPACN-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(F)cc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
InChIInChI=1S/C19H25FN2O/c1-3-4-11-22(19(23)14-5-7-15(20)8-6-14)18-12-16-9-10-17(13-18)21(16)2/h5-8,12,16-17H,3-4,9-11,13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyFPNVTFWFUHBNPU-DLBZAZTESA-O
MW317.43 g/mol
LogP2.40
Rot. Bonds5

About N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide

N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide (PubChem CID 7037973) has the molecular formula C19H26FN2O+ and a molecular weight of 317.43 g/mol. Its IUPAC name is N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide
PubChem CID7037973
Molecular FormulaC19H26FN2O+
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC NameN-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide
SMILESCCCCN(C(=O)c1ccc(F)cc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C
InChIInChI=1S/C19H25FN2O/c1-3-4-11-22(19(23)14-5-7-15(20)8-6-14)18-12-16-9-10-17(13-18)21(16)2/h5-8,12,16-17H,3-4,9-11,13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyFPNVTFWFUHBNPU-DLBZAZTESA-O
XLogP2.40
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide?
The IUPAC name of N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide (CID 7037973) is N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide.
What is the SMILES notation for N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide?
The canonical SMILES for N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide is CCCCN(C(=O)c1ccc(F)cc1)C1=C[C@@H]2CC[C@H](C1)[NH+]2C.
What is the InChIKey of N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide?
The InChIKey is FPNVTFWFUHBNPU-DLBZAZTESA-O. The full InChI is InChI=1S/C19H25FN2O/c1-3-4-11-22(19(23)14-5-7-15(20)8-6-14)18-12-16-9-10-17(13-18)21(16)2/h5-8,12,16-17H,3-4,9-11,13H2,1-2H3/p+1/t16-,17+/m0/s1.
What are the key properties of N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide?
N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide has a molecular weight of 317.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]oct-2-en-3-yl]benzamide is sourced from PubChem (CID 7037973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).