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

C28H31F2N3O6 — CID 138478864

IUPAC3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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)c4c(OC)ccc(F)c4F)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O6/c1-14-7-8-17-19(32(14)28(37)39-3)10-11-20-24(17)31-26(33(20)16-6-4-5-15(13-16)27(35)36)25(34)22-21(38-2)12-9-18(29)23(22)30/h9-12,14-16,25,34H,4-8,13H2,1-3H3,(H,35,36)/t14-,15?,16?,25?/m0/s1
InChIKeyXAKNSTLMMUROQR-DZVJTQAGSA-N
MW543.57 g/mol
LogP5.13
Rot. Bonds5

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

3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138478864) has the molecular formula C28H31F2N3O6 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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-[(2,3-difluoro-6-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138478864
Molecular FormulaC28H31F2N3O6
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Name3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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)c4c(OC)ccc(F)c4F)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O6/c1-14-7-8-17-19(32(14)28(37)39-3)10-11-20-24(17)31-26(33(20)16-6-4-5-15(13-16)27(35)36)25(34)22-21(38-2)12-9-18(29)23(22)30/h9-12,14-16,25,34H,4-8,13H2,1-3H3,(H,35,36)/t14-,15?,16?,25?/m0/s1
InChIKeyXAKNSTLMMUROQR-DZVJTQAGSA-N
XLogP5.13
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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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Related Compounds

Pocenbrodib
CID 138472434
US11292791, Example 463
CID 138472436
trans-(1R,3R)-3-[(7S)-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138472657
US11292791, Example 424
CID 138478861
US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 482
CID 138479231
US11292791, Example 464
CID 138479256
US11292791, Example 484
CID 138479420
US11292791, Example 432
CID 146704342
US11292791, Example 502
CID 146913625
US11292791, Example 427
CID 146981463

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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-[(2,3-difluoro-6-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138478864) is 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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-[(2,3-difluoro-6-methoxyphenyl)-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-[(2,3-difluoro-6-methoxyphenyl)-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)c4c(OC)ccc(F)c4F)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XAKNSTLMMUROQR-DZVJTQAGSA-N. The full InChI is InChI=1S/C28H31F2N3O6/c1-14-7-8-17-19(32(14)28(37)39-3)10-11-20-24(17)31-26(33(20)16-6-4-5-15(13-16)27(35)36)25(34)22-21(38-2)12-9-18(29)23(22)30/h9-12,14-16,25,34H,4-8,13H2,1-3H3,(H,35,36)/t14-,15?,16?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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 543.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(2,3-difluoro-6-methoxyphenyl)-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 138478864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).