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

C28H30FN5O5 — CID 147223823

IUPAC3-[(7S)-2-[(5-fluoro-1H-indazol-7-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)cc5cn[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H30FN5O5/c1-14-6-7-19-21(33(14)28(38)39-2)8-9-22-24(19)31-26(34(22)18-5-3-4-15(11-18)27(36)37)25(35)20-12-17(29)10-16-13-30-32-23(16)20/h8-10,12-15,18,25,35H,3-7,11H2,1-2H3,(H,30,32)(H,36,37)/t14-,15?,18?,25?/m0/s1
InChIKeyCHPASXRQUZTLJV-JFALBFPWSA-N
MW535.58 g/mol
LogP4.86
Rot. Bonds4

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

3-[(7S)-2-[(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147223823) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[(7S)-2-[(5-fluoro-1H-indazol-7-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-[(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147223823
Molecular FormulaC28H30FN5O5
Molecular Weight535.58 g/mol
Exact Mass535.22
IUPAC Name3-[(7S)-2-[(5-fluoro-1H-indazol-7-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)cc5cn[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H30FN5O5/c1-14-6-7-19-21(33(14)28(38)39-2)8-9-22-24(19)31-26(34(22)18-5-3-4-15(11-18)27(36)37)25(35)20-12-17(29)10-16-13-30-32-23(16)20/h8-10,12-15,18,25,35H,3-7,11H2,1-2H3,(H,30,32)(H,36,37)/t14-,15?,18?,25?/m0/s1
InChIKeyCHPASXRQUZTLJV-JFALBFPWSA-N
XLogP4.86
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(7S)-2-[(5-fluoro-1H-indazol-7-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-[(5-fluoro-1H-indazol-7-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-[(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147223823) is 3-[(7S)-2-[(5-fluoro-1H-indazol-7-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-[(5-fluoro-1H-indazol-7-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-[(5-fluoro-1H-indazol-7-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)cc5cn[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CHPASXRQUZTLJV-JFALBFPWSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-14-6-7-19-21(33(14)28(38)39-2)8-9-22-24(19)31-26(34(22)18-5-3-4-15(11-18)27(36)37)25(35)20-12-17(29)10-16-13-30-32-23(16)20/h8-10,12-15,18,25,35H,3-7,11H2,1-2H3,(H,30,32)(H,36,37)/t14-,15?,18?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(5-fluoro-1H-indazol-7-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 535.58 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(5-fluoro-1H-indazol-7-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 147223823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).