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

C21H21FN4O2 — CID 129104702

IUPACN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-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)/t16-/m1/s1
InChIKeyYKFYXPVYBZXGSY-MRXNPFEDSA-N
MW380.42 g/mol
LogP3.69
Rot. Bonds3

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

N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 129104702) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID129104702
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2-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)/t16-/m1/s1
InChIKeyYKFYXPVYBZXGSY-MRXNPFEDSA-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

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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]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 129104702) is N-[(4R)-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-[(4R)-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-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2.
What is the InChIKey of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is YKFYXPVYBZXGSY-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[(4R)-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-[(4R)-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 129104702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).