methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C29H32F3N3O5 — CID 159278259

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32F3N3O5/c1-15-7-9-20-22(34(15)29(38)39-3)10-11-23-25(20)33-27(35(23)19-6-4-5-17(13-19)16(2)36)26(37)21-14-18(30)8-12-24(21)40-28(31)32/h8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3/t15-,17+,19+,26-/m0/s1
InChIKeyDSXWSKLQQTXJGQ-VJGYECMLSA-N
MW559.59 g/mol
LogP6.09
Rot. Bonds6

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 159278259) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID159278259
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32F3N3O5/c1-15-7-9-20-22(34(15)29(38)39-3)10-11-23-25(20)33-27(35(23)19-6-4-5-17(13-19)16(2)36)26(37)21-14-18(30)8-12-24(21)40-28(31)32/h8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3/t15-,17+,19+,26-/m0/s1
InChIKeyDSXWSKLQQTXJGQ-VJGYECMLSA-N
XLogP6.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-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 (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 159278259) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is DSXWSKLQQTXJGQ-VJGYECMLSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-15-7-9-20-22(34(15)29(38)39-3)10-11-23-25(20)33-27(35(23)19-6-4-5-17(13-19)16(2)36)26(37)21-14-18(30)8-12-24(21)40-28(31)32/h8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3/t15-,17+,19+,26-/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 159278259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).