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

C20H16FN3OS — CID 110196763

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN3OS/c21-14-3-1-12(2-4-14)19-22-10-16-17(23-19)9-15-5-6-18(16)24(15)20(25)13-7-8-26-11-13/h1-4,7-8,10-11,15,18H,5-6,9H2/t15-,18+/m0/s1
InChIKeyPYNGXOFZBRVXTO-MAUKXSAKSA-N
MW365.43 g/mol
LogP4.25
Rot. Bonds2

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

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-3-ylmethanone (PubChem CID 110196763) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 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]-thiophen-3-ylmethanone.

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]-thiophen-3-ylmethanone
PubChem CID110196763
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN3OS/c21-14-3-1-12(2-4-14)19-22-10-16-17(23-19)9-15-5-6-18(16)24(15)20(25)13-7-8-26-11-13/h1-4,7-8,10-11,15,18H,5-6,9H2/t15-,18+/m0/s1
InChIKeyPYNGXOFZBRVXTO-MAUKXSAKSA-N
XLogP4.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.25
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]-thiophen-3-ylmethanone 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]-thiophen-3-ylmethanone?
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]-thiophen-3-ylmethanone (CID 110196763) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-3-ylmethanone.
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]-thiophen-3-ylmethanone?
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]-thiophen-3-ylmethanone is O=C(c1ccsc1)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]-thiophen-3-ylmethanone?
The InChIKey is PYNGXOFZBRVXTO-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H16FN3OS/c21-14-3-1-12(2-4-14)19-22-10-16-17(23-19)9-15-5-6-18(16)24(15)20(25)13-7-8-26-11-13/h1-4,7-8,10-11,15,18H,5-6,9H2/t15-,18+/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]-thiophen-3-ylmethanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-thiophen-3-ylmethanone has a molecular weight of 365.43 g/mol, XLogP of 4.25, 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 110196763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).