(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C22H25FN2O — CID 58375239

IUPAC(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-21(2)19-13-14-6-4-5-7-16(14)22(21,3)10-11-25(19)20(26)15-8-9-18(24)17(23)12-15/h4-9,12,19H,10-11,13,24H2,1-3H3/t19-,22+/m1/s1
InChIKeyFSGIUMIKLLBUQF-KNQAVFIVSA-N
MW352.45 g/mol
LogP4.16
Rot. Bonds1

About (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58375239) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58375239
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-21(2)19-13-14-6-4-5-7-16(14)22(21,3)10-11-25(19)20(26)15-8-9-18(24)17(23)12-15/h4-9,12,19H,10-11,13,24H2,1-3H3/t19-,22+/m1/s1
InChIKeyFSGIUMIKLLBUQF-KNQAVFIVSA-N
XLogP4.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58375239) is (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)c1ccc(N)c(F)c1.
What is the InChIKey of (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is FSGIUMIKLLBUQF-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-21(2)19-13-14-6-4-5-7-16(14)22(21,3)10-11-25(19)20(26)15-8-9-18(24)17(23)12-15/h4-9,12,19H,10-11,13,24H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 352.45 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 58375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).