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

C20H16FN3O2 — CID 110196779

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN3O2/c21-13-5-3-12(4-6-13)19-22-11-15-16(23-19)10-14-7-8-17(15)24(14)20(25)18-2-1-9-26-18/h1-6,9,11,14,17H,7-8,10H2/t14-,17+/m0/s1
InChIKeyITRWIWMVTVYUFQ-WMLDXEAASA-N
MW349.37 g/mol
LogP3.78
Rot. Bonds2

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

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone (PubChem CID 110196779) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone
PubChem CID110196779
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN3O2/c21-13-5-3-12(4-6-13)19-22-11-15-16(23-19)10-14-7-8-17(15)24(14)20(25)18-2-1-9-26-18/h1-6,9,11,14,17H,7-8,10H2/t14-,17+/m0/s1
InChIKeyITRWIWMVTVYUFQ-WMLDXEAASA-N
XLogP3.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone?
The IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone (CID 110196779) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone?
The InChIKey is ITRWIWMVTVYUFQ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-13-5-3-12(4-6-13)19-22-11-15-16(23-19)10-14-7-8-17(15)24(14)20(25)18-2-1-9-26-18/h1-6,9,11,14,17H,7-8,10H2/t14-,17+/m0/s1.
What are the key properties of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone has a molecular weight of 349.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 110196779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).