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

C23H20FN3O — CID 110196798

IUPAC1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C23H20FN3O/c24-17-8-6-16(7-9-17)23-25-14-19-20(26-23)13-18-10-11-21(19)27(18)22(28)12-15-4-2-1-3-5-15/h1-9,14,18,21H,10-13H2/t18-,21+/m0/s1
InChIKeyKAZMPSVJRGGWJH-GHTZIAJQSA-N
MW373.43 g/mol
LogP4.11
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]-2-phenylethanone

1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone (PubChem CID 110196798) has the molecular formula C23H20FN3O and a molecular weight of 373.43 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]-2-phenylethanone.

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]-2-phenylethanone
PubChem CID110196798
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C23H20FN3O/c24-17-8-6-16(7-9-17)23-25-14-19-20(26-23)13-18-10-11-21(19)27(18)22(28)12-15-4-2-1-3-5-15/h1-9,14,18,21H,10-13H2/t18-,21+/m0/s1
InChIKeyKAZMPSVJRGGWJH-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 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone with MolForge

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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]-2-phenylethanone?
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]-2-phenylethanone (CID 110196798) is 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone.
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]-2-phenylethanone?
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]-2-phenylethanone is O=C(Cc1ccccc1)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]-2-phenylethanone?
The InChIKey is KAZMPSVJRGGWJH-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H20FN3O/c24-17-8-6-16(7-9-17)23-25-14-19-20(26-23)13-18-10-11-21(19)27(18)22(28)12-15-4-2-1-3-5-15/h1-9,14,18,21H,10-13H2/t18-,21+/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]-2-phenylethanone?
1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone 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 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenylethanone is sourced from PubChem (CID 110196798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).