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

C21H21FN4O2 — CID 129104745

IUPACN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIInChI=1S/C21H21FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h2,4,7,10,12,16H,1,3,5-6,8-9,11H2,(H,24,27)
InChIKeyYKFYXPVYBZXGSY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.69
Rot. Bonds3

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

N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 129104745) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID129104745
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIInChI=1S/C21H21FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h2,4,7,10,12,16H,1,3,5-6,8-9,11H2,(H,24,27)
InChIKeyYKFYXPVYBZXGSY-UHFFFAOYSA-N
XLogP3.69
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide with MolForge

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Related Compounds

US10889564, Example 13
CID 26396555
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-ethyl-3-isoxazolecarboxamide
CID 44182100
US10889564, Example 49
CID 129104676
US10889564, Example 22
CID 129104683
US10889564, Example 14
CID 129104702
US10889564, Example 16
CID 129104726
US10889564, Example 27
CID 129104756
US10889564, Example 32
CID 129104766
US10889564, Example 30
CID 129104768
US10889564, Example 34
CID 129104776
US10889564, Example 29
CID 129104778
US10889564, Example 31
CID 129126994

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 129104745) is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2.
What is the InChIKey of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is YKFYXPVYBZXGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h2,4,7,10,12,16H,1,3,5-6,8-9,11H2,(H,24,27).
What are the key properties of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 129104745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).