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

C29H32FN3O6 — CID 146981463

IUPAC3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(F)c5c(c4)CCO5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32FN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17?,19?,25?/m0/s1
InChIKeyAOJQXLVQLJFNQK-LYYSNHIBSA-N
MW537.59 g/mol
LogP4.92
Rot. Bonds4

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

3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 146981463) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID146981463
Molecular FormulaC29H32FN3O6
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(F)c5c(c4)CCO5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32FN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17?,19?,25?/m0/s1
InChIKeyAOJQXLVQLJFNQK-LYYSNHIBSA-N
XLogP4.92
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 146981463) is 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-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 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)c4cc(F)c5c(c4)CCO5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is AOJQXLVQLJFNQK-LYYSNHIBSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-15-6-7-20-22(32(15)29(37)38-2)8-9-23-24(20)31-27(33(23)19-5-3-4-17(13-19)28(35)36)25(34)18-12-16-10-11-39-26(16)21(30)14-18/h8-9,12,14-15,17,19,25,34H,3-7,10-11,13H2,1-2H3,(H,35,36)/t15-,17?,19?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 537.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146981463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).