2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide

C23H23FN4O2 — CID 146318444

IUPAC2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)C(C)C2[C@H]3CC(Oc4ccnc5ccc(F)cc45)C[C@@H]23)cn1
InChIInChI=1S/C23H23FN4O2/c1-12-10-27-21(11-26-12)28-23(29)13(2)22-16-8-15(9-17(16)22)30-20-5-6-25-19-4-3-14(24)7-18(19)20/h3-7,10-11,13,15-17,22H,8-9H2,1-2H3,(H,27,28,29)/t13?,15?,16-,17+,22?
InChIKeyXVLMHXFGUZVSNN-OYCSEFRBSA-N
MW406.46 g/mol
LogP4.15
Rot. Bonds5

About 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide

2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide (PubChem CID 146318444) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide
PubChem CID146318444
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)C(C)C2[C@H]3CC(Oc4ccnc5ccc(F)cc45)C[C@@H]23)cn1
InChIInChI=1S/C23H23FN4O2/c1-12-10-27-21(11-26-12)28-23(29)13(2)22-16-8-15(9-17(16)22)30-20-5-6-25-19-4-3-14(24)7-18(19)20/h3-7,10-11,13,15-17,22H,8-9H2,1-2H3,(H,27,28,29)/t13?,15?,16-,17+,22?
InChIKeyXVLMHXFGUZVSNN-OYCSEFRBSA-N
XLogP4.15
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide?
The IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide (CID 146318444) is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide is Cc1cnc(NC(=O)C(C)C2[C@H]3CC(Oc4ccnc5ccc(F)cc45)C[C@@H]23)cn1.
What is the InChIKey of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide?
The InChIKey is XVLMHXFGUZVSNN-OYCSEFRBSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-12-10-27-21(11-26-12)28-23(29)13(2)22-16-8-15(9-17(16)22)30-20-5-6-25-19-4-3-14(24)7-18(19)20/h3-7,10-11,13,15-17,22H,8-9H2,1-2H3,(H,27,28,29)/t13?,15?,16-,17+,22?.
What are the key properties of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide?
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide has a molecular weight of 406.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)propanamide is sourced from PubChem (CID 146318444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).