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

C20H16FN5O — CID 110196753

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN5O/c21-13-3-1-12(2-4-13)19-24-10-15-16(25-19)9-14-5-6-18(15)26(14)20(27)17-11-22-7-8-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2/t14-,18+/m0/s1
InChIKeyQUDYIFPYEKHOEX-KBXCAEBGSA-N
MW361.38 g/mol
LogP2.97
Rot. Bonds2

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

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone (PubChem CID 110196753) has the molecular formula C20H16FN5O and a molecular weight of 361.38 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]-pyrazin-2-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]-pyrazin-2-ylmethanone
PubChem CID110196753
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H16FN5O/c21-13-3-1-12(2-4-13)19-24-10-15-16(25-19)9-14-5-6-18(15)26(14)20(27)17-11-22-7-8-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2/t14-,18+/m0/s1
InChIKeyQUDYIFPYEKHOEX-KBXCAEBGSA-N
XLogP2.97
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-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]-pyrazin-2-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]-pyrazin-2-ylmethanone (CID 110196753) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-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]-pyrazin-2-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]-pyrazin-2-ylmethanone is O=C(c1cnccn1)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]-pyrazin-2-ylmethanone?
The InChIKey is QUDYIFPYEKHOEX-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H16FN5O/c21-13-3-1-12(2-4-13)19-24-10-15-16(25-19)9-14-5-6-18(15)26(14)20(27)17-11-22-7-8-23-17/h1-4,7-8,10-11,14,18H,5-6,9H2/t14-,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]-pyrazin-2-ylmethanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-pyrazin-2-ylmethanone has a molecular weight of 361.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-pyrazin-2-ylmethanone is sourced from PubChem (CID 110196753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).