N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide

C22H22FN3O2 — CID 55622296

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-28-16-10-11-17(19(23)12-16)22(27)25-20-8-5-9-21-18(20)13-24-26(21)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,25,27)
InChIKeyGWNNSKICAUUKJX-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.89
Rot. Bonds5

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide (PubChem CID 55622296) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide
PubChem CID55622296
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-28-16-10-11-17(19(23)12-16)22(27)25-20-8-5-9-21-18(20)13-24-26(21)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,25,27)
InChIKeyGWNNSKICAUUKJX-UHFFFAOYSA-N
XLogP3.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide (CID 55622296) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(F)c1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide?
The InChIKey is GWNNSKICAUUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-28-16-10-11-17(19(23)12-16)22(27)25-20-8-5-9-21-18(20)13-24-26(21)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,25,27).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide has a molecular weight of 379.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 55622296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).