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

C27H30FN3O4 — CID 152699098

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30FN3O4/c1-16-9-10-21-22(30(16)27(34)35-2)11-12-23-25(21)29-24(14-17-5-3-7-19(28)13-17)31(23)20-8-4-6-18(15-20)26(32)33/h3,5,7,11-13,16,18,20H,4,6,8-10,14-15H2,1-2H3,(H,32,33)/t16-,18+,20+/m0/s1
InChIKeyZREOKXYAUPJDHT-ILZDJORESA-N
MW479.55 g/mol
LogP5.49
Rot. Bonds4

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

Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 152699098) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-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-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID152699098
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30FN3O4/c1-16-9-10-21-22(30(16)27(34)35-2)11-12-23-25(21)29-24(14-17-5-3-7-19(28)13-17)31(23)20-8-4-6-18(15-20)26(32)33/h3,5,7,11-13,16,18,20H,4,6,8-10,14-15H2,1-2H3,(H,32,33)/t16-,18+,20+/m0/s1
InChIKeyZREOKXYAUPJDHT-ILZDJORESA-N
XLogP5.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-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-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 152699098) is trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-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-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-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-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cccc(F)c4)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-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZREOKXYAUPJDHT-ILZDJORESA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-16-9-10-21-22(30(16)27(34)35-2)11-12-23-25(21)29-24(14-17-5-3-7-19(28)13-17)31(23)20-8-4-6-18(15-20)26(32)33/h3,5,7,11-13,16,18,20H,4,6,8-10,14-15H2,1-2H3,(H,32,33)/t16-,18+,20+/m0/s1.
What are the key properties of Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,3R)-3-[(7S)-2-[(3-fluorophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152699098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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