1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one

C22H30FN3O — CID 123405897

IUPAC1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one
SMILES[H]/N=C(\c1c(F)cccc1NC)C(C)C(=O)N1C2CC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C22H30FN3O/c1-13(19(24)18-16(23)6-5-7-17(18)25-4)20(27)26-14-8-21(2)9-15(26)11-22(3,10-14)12-21/h5-7,13-15,24-25H,8-12H2,1-4H3/b24-19-
InChIKeyBOBFSOJGZFBXMJ-CLCOLTQESA-N
MW371.50 g/mol
LogP4.44
Rot. Bonds4

About 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one

1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one (PubChem CID 123405897) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one
PubChem CID123405897
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one
SMILES[H]/N=C(\c1c(F)cccc1NC)C(C)C(=O)N1C2CC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C22H30FN3O/c1-13(19(24)18-16(23)6-5-7-17(18)25-4)20(27)26-14-8-21(2)9-15(26)11-22(3,10-14)12-21/h5-7,13-15,24-25H,8-12H2,1-4H3/b24-19-
InChIKeyBOBFSOJGZFBXMJ-CLCOLTQESA-N
XLogP4.44
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one?
The IUPAC name of 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one (CID 123405897) is 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one.
What is the SMILES notation for 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one?
The canonical SMILES for 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one is [H]/N=C(\c1c(F)cccc1NC)C(C)C(=O)N1C2CC3(C)CC1CC(C)(C2)C3.
What is the InChIKey of 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one?
The InChIKey is BOBFSOJGZFBXMJ-CLCOLTQESA-N. The full InChI is InChI=1S/C22H30FN3O/c1-13(19(24)18-16(23)6-5-7-17(18)25-4)20(27)26-14-8-21(2)9-15(26)11-22(3,10-14)12-21/h5-7,13-15,24-25H,8-12H2,1-4H3/b24-19-.
What are the key properties of 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one?
1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one has a molecular weight of 371.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one is sourced from PubChem (CID 123405897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).