N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide

C21H17FN4O2 — CID 129104716

IUPACN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1nc2ccccc2o1
InChIInChI=1S/C21H17FN4O2/c22-14-6-1-3-9-18(14)26-17-10-5-8-15(13(17)12-23-26)24-20(27)21-25-16-7-2-4-11-19(16)28-21/h1-4,6-7,9,11-12,15H,5,8,10H2,(H,24,27)/t15-/m1/s1
InChIKeyOGELGGIHDARQNW-OAHLLOKOSA-N
MW376.39 g/mol
LogP3.96
Rot. Bonds3

About N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide

N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide (PubChem CID 129104716) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide
PubChem CID129104716
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC NameN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1nc2ccccc2o1
InChIInChI=1S/C21H17FN4O2/c22-14-6-1-3-9-18(14)26-17-10-5-8-15(13(17)12-23-26)24-20(27)21-25-16-7-2-4-11-19(16)28-21/h1-4,6-7,9,11-12,15H,5,8,10H2,(H,24,27)/t15-/m1/s1
InChIKeyOGELGGIHDARQNW-OAHLLOKOSA-N
XLogP3.96
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide (CID 129104716) is N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide is O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1nc2ccccc2o1.
What is the InChIKey of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is OGELGGIHDARQNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17FN4O2/c22-14-6-1-3-9-18(14)26-17-10-5-8-15(13(17)12-23-26)24-20(27)21-25-16-7-2-4-11-19(16)28-21/h1-4,6-7,9,11-12,15H,5,8,10H2,(H,24,27)/t15-/m1/s1.
What are the key properties of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide?
N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 129104716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).