trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C28H32F3N3O6 — CID 170331965

IUPACtrans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32F3N3O6/c1-14-6-8-18-20(33(14)28(38)39-2)9-10-21-23(18)32-25(34(21)17-5-3-4-15(12-17)26(36)37)24(35)19-13-16(29)7-11-22(19)40-27(30)31/h7,9-11,13-15,17,24,27-28,35,38H,3-6,8,12H2,1-2H3,(H,36,37)/t14-,15+,17+,24+,28?/m0/s1
InChIKeyZRTPHDFRQPLZFP-UUGFZNNZSA-N
MW563.57 g/mol
LogP4.74
Rot. Bonds8

About trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 170331965) has the molecular formula C28H32F3N3O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID170331965
Molecular FormulaC28H32F3N3O6
Molecular Weight563.57 g/mol
Exact Mass563.22
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32F3N3O6/c1-14-6-8-18-20(33(14)28(38)39-2)9-10-21-23(18)32-25(34(21)17-5-3-4-15(12-17)26(36)37)24(35)19-13-16(29)7-11-22(19)40-27(30)31/h7,9-11,13-15,17,24,27-28,35,38H,3-6,8,12H2,1-2H3,(H,36,37)/t14-,15+,17+,24+,28?/m0/s1
InChIKeyZRTPHDFRQPLZFP-UUGFZNNZSA-N
XLogP4.74
TPSA117.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 170331965) is trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRTPHDFRQPLZFP-UUGFZNNZSA-N. The full InChI is InChI=1S/C28H32F3N3O6/c1-14-6-8-18-20(33(14)28(38)39-2)9-10-21-23(18)32-25(34(21)17-5-3-4-15(12-17)26(36)37)24(35)19-13-16(29)7-11-22(19)40-27(30)31/h7,9-11,13-15,17,24,27-28,35,38H,3-6,8,12H2,1-2H3,(H,36,37)/t14-,15+,17+,24+,28?/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170331965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).