methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C26H30FN3O3 — CID 25389654

IUPACmethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2F)C1
InChIInChI=1S/C26H30FN3O3/c1-32-12-11-28-16-13-22(18-8-3-5-9-20(18)27)30-23(14-16)25-19(15-24(30)26(31)33-2)17-7-4-6-10-21(17)29-25/h3-10,16,22-24,28-29H,11-15H2,1-2H3/t16-,22-,23+,24-/m0/s1
InChIKeyBYZLIKDEGSCOKO-AGCMCZDNSA-N
MW451.54 g/mol
LogP3.89
Rot. Bonds6

About methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389654) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID25389654
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Namemethyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2F)C1
InChIInChI=1S/C26H30FN3O3/c1-32-12-11-28-16-13-22(18-8-3-5-9-20(18)27)30-23(14-16)25-19(15-24(30)26(31)33-2)17-7-4-6-10-21(17)29-25/h3-10,16,22-24,28-29H,11-15H2,1-2H3/t16-,22-,23+,24-/m0/s1
InChIKeyBYZLIKDEGSCOKO-AGCMCZDNSA-N
XLogP3.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451138
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389801
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389984
methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991359
methyl (2S,4S,6S,12bR)-2-(2-hydroxyethylamino)-4-(4-propan-2-ylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780343
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451133
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl 2-(2-acetamidoethylamino)-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74736452
methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061432
methyl (2R,4S,6S,12bR)-2-[2-(1H-imidazol-5-yl)ethylamino]-4-phenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991337
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389654) is methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2F)C1.
What is the InChIKey of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is BYZLIKDEGSCOKO-AGCMCZDNSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-32-12-11-28-16-13-22(18-8-3-5-9-20(18)27)30-23(14-16)25-19(15-24(30)26(31)33-2)17-7-4-6-10-21(17)29-25/h3-10,16,22-24,28-29H,11-15H2,1-2H3/t16-,22-,23+,24-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).