methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate

C23H26FNO2 — CID 154081186

IUPACmethyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
SMILESCCc1ccc2c(c1)[C@@H]1CCCC[C@@H]1[C@@H](c1ccc(C(=O)OC)cc1F)N2
InChIInChI=1S/C23H26FNO2/c1-3-14-8-11-21-19(12-14)16-6-4-5-7-17(16)22(25-21)18-10-9-15(13-20(18)24)23(26)27-2/h8-13,16-17,22,25H,3-7H2,1-2H3/t16-,17+,22+/m1/s1
InChIKeyZNRIBPHTKWIOJU-JLHGSKIFSA-N
MW367.46 g/mol
LogP5.62
Rot. Bonds3

About methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate

methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate (PubChem CID 154081186) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
PubChem CID154081186
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
SMILESCCc1ccc2c(c1)[C@@H]1CCCC[C@@H]1[C@@H](c1ccc(C(=O)OC)cc1F)N2
InChIInChI=1S/C23H26FNO2/c1-3-14-8-11-21-19(12-14)16-6-4-5-7-17(16)22(25-21)18-10-9-15(13-20(18)24)23(26)27-2/h8-13,16-17,22,25H,3-7H2,1-2H3/t16-,17+,22+/m1/s1
InChIKeyZNRIBPHTKWIOJU-JLHGSKIFSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
CID 154233016
methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
CID 154072312
4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
CID 71767440
(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 59803359
methyl (3aR,4S,9bR)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126165332
methyl 9-(2-aminoethyl)-7-ethyl-9H-fluorene-2-carboxylate
CID 82579164
4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 92878438
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
methyl (3aR,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156874
2-[(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetic acid
CID 7304995
methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1110710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate (CID 154081186) is methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate is CCc1ccc2c(c1)[C@@H]1CCCC[C@@H]1[C@@H](c1ccc(C(=O)OC)cc1F)N2.
What is the InChIKey of methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate?
The InChIKey is ZNRIBPHTKWIOJU-JLHGSKIFSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-3-14-8-11-21-19(12-14)16-6-4-5-7-17(16)22(25-21)18-10-9-15(13-20(18)24)23(26)27-2/h8-13,16-17,22,25H,3-7H2,1-2H3/t16-,17+,22+/m1/s1.
What are the key properties of methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate?
methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate has a molecular weight of 367.46 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate is sourced from PubChem (CID 154081186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).