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

C28H32FN3O5 — CID 152909716

IUPAC4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cc(F)ccc4OC)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-4-10-21-22(31(16)28(35)37-3)11-12-23-26(21)30-25(15-18-14-19(29)7-13-24(18)36-2)32(23)20-8-5-17(6-9-20)27(33)34/h7,11-14,16-17,20H,4-6,8-10,15H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1
InChIKeyUGYLIVBAFPIDMO-VXESANQCSA-N
MW509.58 g/mol
LogP5.50
Rot. Bonds5

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

4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 152909716) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID152909716
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cc(F)ccc4OC)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-4-10-21-22(31(16)28(35)37-3)11-12-23-26(21)30-25(15-18-14-19(29)7-13-24(18)36-2)32(23)20-8-5-17(6-9-20)27(33)34/h7,11-14,16-17,20H,4-6,8-10,15H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1
InChIKeyUGYLIVBAFPIDMO-VXESANQCSA-N
XLogP5.50
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 152909716) is 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)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 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)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(Cc4cc(F)ccc4OC)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UGYLIVBAFPIDMO-VXESANQCSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-16-4-10-21-22(31(16)28(35)37-3)11-12-23-26(21)30-25(15-18-14-19(29)7-13-24(18)36-2)32(23)20-8-5-17(6-9-20)27(33)34/h7,11-14,16-17,20H,4-6,8-10,15H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1.
What are the key properties of 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)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 509.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-[(5-fluoro-2-methoxyphenyl)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 152909716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).