[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C26H24FN7O — CID 164850918

IUPAC[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(F)c7ncccc67)c[nH]c5n4)C[C@@H]32)no1
InChIInChI=1S/C26H24FN7O/c1-14-9-21(33-35-14)26(13-28)18-6-8-34(12-19(18)26)22-11-30-24-17(10-31-25(24)32-22)15-4-5-20(27)23-16(15)3-2-7-29-23/h2-5,7,9-11,18-19H,6,8,12-13,28H2,1H3,(H,31,32)/t18-,19+,26+/m1/s1
InChIKeyZTKUFBXZCPLKPG-MVYHEMRASA-N
MW469.52 g/mol
LogP3.96
Rot. Bonds4

About [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850918) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850918
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(F)c7ncccc67)c[nH]c5n4)C[C@@H]32)no1
InChIInChI=1S/C26H24FN7O/c1-14-9-21(33-35-14)26(13-28)18-6-8-34(12-19(18)26)22-11-30-24-17(10-31-25(24)32-22)15-4-5-20(27)23-16(15)3-2-7-29-23/h2-5,7,9-11,18-19H,6,8,12-13,28H2,1H3,(H,31,32)/t18-,19+,26+/m1/s1
InChIKeyZTKUFBXZCPLKPG-MVYHEMRASA-N
XLogP3.96
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850918) is [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc(F)c7ncccc67)c[nH]c5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is ZTKUFBXZCPLKPG-MVYHEMRASA-N. The full InChI is InChI=1S/C26H24FN7O/c1-14-9-21(33-35-14)26(13-28)18-6-8-34(12-19(18)26)22-11-30-24-17(10-31-25(24)32-22)15-4-5-20(27)23-16(15)3-2-7-29-23/h2-5,7,9-11,18-19H,6,8,12-13,28H2,1H3,(H,31,32)/t18-,19+,26+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 469.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).