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

C23H20FN3O — CID 110196680

IUPAC2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C23H20FN3O/c24-17-8-4-5-15(11-17)12-22(28)27-18-9-10-21(27)19-14-25-23(26-20(19)13-18)16-6-2-1-3-7-16/h1-8,11,14,18,21H,9-10,12-13H2/t18-,21+/m0/s1
InChIKeyMSUOEWRSVUTTLL-GHTZIAJQSA-N
MW373.43 g/mol
LogP4.11
Rot. Bonds3

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

2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 110196680) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID110196680
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C23H20FN3O/c24-17-8-4-5-15(11-17)12-22(28)27-18-9-10-21(27)19-14-25-23(26-20(19)13-18)16-6-2-1-3-7-16/h1-8,11,14,18,21H,9-10,12-13H2/t18-,21+/m0/s1
InChIKeyMSUOEWRSVUTTLL-GHTZIAJQSA-N
XLogP4.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 110196680) is 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is O=C(Cc1cccc(F)c1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is MSUOEWRSVUTTLL-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H20FN3O/c24-17-8-4-5-15(11-17)12-22(28)27-18-9-10-21(27)19-14-25-23(26-20(19)13-18)16-6-2-1-3-7-16/h1-8,11,14,18,21H,9-10,12-13H2/t18-,21+/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 373.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 110196680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).