1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole

C21H21FN2O4 — CID 141477181

IUPAC1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1F
InChIInChI=1S/C21H21FN2O4/c1-25-16-8-5-11(9-14(16)22)19-18-13-10-17(26-2)21(28-4)20(27-3)12(13)6-7-15(18)23-24-19/h5,8-10H,6-7H2,1-4H3,(H,23,24)
InChIKeyNOGJDVQCSOTZHH-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole

1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole (PubChem CID 141477181) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole
PubChem CID141477181
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole
SMILESCOc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1F
InChIInChI=1S/C21H21FN2O4/c1-25-16-8-5-11(9-14(16)22)19-18-13-10-17(26-2)21(28-4)20(27-3)12(13)6-7-15(18)23-24-19/h5,8-10H,6-7H2,1-4H3,(H,23,24)
InChIKeyNOGJDVQCSOTZHH-UHFFFAOYSA-N
XLogP4.02
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole (CID 141477181) is 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole is COc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole?
The InChIKey is NOGJDVQCSOTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-25-16-8-5-11(9-14(16)22)19-18-13-10-17(26-2)21(28-4)20(27-3)12(13)6-7-15(18)23-24-19/h5,8-10H,6-7H2,1-4H3,(H,23,24).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole?
1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole has a molecular weight of 384.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-6,7,8-trimethoxy-4,5-dihydro-3H-benzo[e]indazole is sourced from PubChem (CID 141477181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).