methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate

C20H16F2N2O2 — CID 102058477

IUPACmethyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C2N=C(N)c3c(F)cccc3C2(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H16F2N2O2/c1-26-19(25)13-9-10-20(11-5-7-12(21)8-6-11)14-3-2-4-15(22)16(14)18(23)24-17(13)20/h2-8H,9-10H2,1H3,(H2,23,24)
InChIKeyIBTHIXSMVFXSEM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.19
Rot. Bonds2

About methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate

methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate (PubChem CID 102058477) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate
PubChem CID102058477
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C2N=C(N)c3c(F)cccc3C2(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H16F2N2O2/c1-26-19(25)13-9-10-20(11-5-7-12(21)8-6-11)14-3-2-4-15(22)16(14)18(23)24-17(13)20/h2-8H,9-10H2,1H3,(H2,23,24)
InChIKeyIBTHIXSMVFXSEM-UHFFFAOYSA-N
XLogP3.19
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate 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 methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate?
The IUPAC name of methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate (CID 102058477) is methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate is COC(=O)C1=C2N=C(N)c3c(F)cccc3C2(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate?
The InChIKey is IBTHIXSMVFXSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-26-19(25)13-9-10-20(11-5-7-12(21)8-6-11)14-3-2-4-15(22)16(14)18(23)24-17(13)20/h2-8H,9-10H2,1H3,(H2,23,24).
What are the key properties of methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate?
methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate is sourced from PubChem (CID 102058477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).