[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C20H20FN7O — CID 52920055

IUPAC[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1
InChIInChI=1S/C20H20FN7O/c1-13-9-23-19(10-22-13)27-11-14-4-7-26(12-18(14)27)20(29)16-3-2-15(21)8-17(16)28-24-5-6-25-28/h2-3,5-6,8-10,14,18H,4,7,11-12H2,1H3/t14-,18-/m0/s1
InChIKeyRNFZYXHJPPPWIF-KSSFIOAISA-N
MW393.43 g/mol
LogP1.86
Rot. Bonds3

About [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 52920055) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID52920055
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1
InChIInChI=1S/C20H20FN7O/c1-13-9-23-19(10-22-13)27-11-14-4-7-26(12-18(14)27)20(29)16-3-2-15(21)8-17(16)28-24-5-6-25-28/h2-3,5-6,8-10,14,18H,4,7,11-12H2,1H3/t14-,18-/m0/s1
InChIKeyRNFZYXHJPPPWIF-KSSFIOAISA-N
XLogP1.86
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 52920055) is [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1.
What is the InChIKey of [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is RNFZYXHJPPPWIF-KSSFIOAISA-N. The full InChI is InChI=1S/C20H20FN7O/c1-13-9-23-19(10-22-13)27-11-14-4-7-26(12-18(14)27)20(29)16-3-2-15(21)8-17(16)28-24-5-6-25-28/h2-3,5-6,8-10,14,18H,4,7,11-12H2,1H3/t14-,18-/m0/s1.
What are the key properties of [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 393.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 52920055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).