1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one

C20H22FN3O — CID 110196743

IUPAC1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H22FN3O/c1-12(2)9-19(25)24-15-7-8-18(24)16-11-22-20(23-17(16)10-15)13-3-5-14(21)6-4-13/h3-6,11-12,15,18H,7-10H2,1-2H3/t15-,18+/m0/s1
InChIKeyJUDVZAOFPRULQO-MAUKXSAKSA-N
MW339.41 g/mol
LogP3.92
Rot. Bonds3

About 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one

1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one (PubChem CID 110196743) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one
PubChem CID110196743
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H22FN3O/c1-12(2)9-19(25)24-15-7-8-18(24)16-11-22-20(23-17(16)10-15)13-3-5-14(21)6-4-13/h3-6,11-12,15,18H,7-10H2,1-2H3/t15-,18+/m0/s1
InChIKeyJUDVZAOFPRULQO-MAUKXSAKSA-N
XLogP3.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one 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 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one (CID 110196743) is 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one?
The InChIKey is JUDVZAOFPRULQO-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-12(2)9-19(25)24-15-7-8-18(24)16-11-22-20(23-17(16)10-15)13-3-5-14(21)6-4-13/h3-6,11-12,15,18H,7-10H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one?
1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one has a molecular weight of 339.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110196743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).