[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H22FN7O — CID 90411205

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cnc3ccccc3n1)C2
InChIInChI=1S/C24H22FN7O/c25-16-5-7-22(32-28-9-10-29-32)18(12-16)24(33)31-17-6-8-21(31)15(11-17)13-27-23-14-26-19-3-1-2-4-20(19)30-23/h1-5,7,9-10,12,14-15,17,21H,6,8,11,13H2,(H,27,30)
InChIKeyJRLJNPJMLWQYTR-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.45
Rot. Bonds5

About [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411205) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411205
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cnc3ccccc3n1)C2
InChIInChI=1S/C24H22FN7O/c25-16-5-7-22(32-28-9-10-29-32)18(12-16)24(33)31-17-6-8-21(31)15(11-17)13-27-23-14-26-19-3-1-2-4-20(19)30-23/h1-5,7,9-10,12,14-15,17,21H,6,8,11,13H2,(H,27,30)
InChIKeyJRLJNPJMLWQYTR-UHFFFAOYSA-N
XLogP3.45
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411205) is [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cnc3ccccc3n1)C2.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is JRLJNPJMLWQYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c25-16-5-7-22(32-28-9-10-29-32)18(12-16)24(33)31-17-6-8-21(31)15(11-17)13-27-23-14-26-19-3-1-2-4-20(19)30-23/h1-5,7,9-10,12,14-15,17,21H,6,8,11,13H2,(H,27,30).
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 443.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).