N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide

C21H26FN3O2 — CID 24816651

IUPACN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)C2CCOCC2)C1
InChIInChI=1S/C21H26FN3O2/c1-21(2)11-18(24-20(26)14-6-8-27-9-7-14)17-13-23-25(19(17)12-21)16-5-3-4-15(22)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,24,26)
InChIKeyGYWRRLQVZAJTMK-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.57
Rot. Bonds3

About N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide

N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide (PubChem CID 24816651) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
PubChem CID24816651
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)C2CCOCC2)C1
InChIInChI=1S/C21H26FN3O2/c1-21(2)11-18(24-20(26)14-6-8-27-9-7-14)17-13-23-25(19(17)12-21)16-5-3-4-15(22)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,24,26)
InChIKeyGYWRRLQVZAJTMK-UHFFFAOYSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide (CID 24816651) is N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide is CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)C2CCOCC2)C1.
What is the InChIKey of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide?
The InChIKey is GYWRRLQVZAJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-21(2)11-18(24-20(26)14-6-8-27-9-7-14)17-13-23-25(19(17)12-21)16-5-3-4-15(22)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide?
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 24816651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).