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

C26H29FN4O4 — CID 154593747

IUPAC4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-5-3-4-17(27)14-18)31(22)19-9-7-16(8-10-19)24(32)33/h3-5,12-16,19H,6-11H2,1-2H3,(H,28,29)(H,32,33)/t15-,16?,19?/m0/s1
InChIKeyULKSKTVRGTZGIO-LYGPFTKASA-N
MW480.54 g/mol
LogP5.64
Rot. Bonds4

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

4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593747) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[(7S)-2-(3-fluoroanilino)-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-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593747
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-5-3-4-17(27)14-18)31(22)19-9-7-16(8-10-19)24(32)33/h3-5,12-16,19H,6-11H2,1-2H3,(H,28,29)(H,32,33)/t15-,16?,19?/m0/s1
InChIKeyULKSKTVRGTZGIO-LYGPFTKASA-N
XLogP5.64
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(7S)-2-(3-fluoroanilino)-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 4-[(7S)-2-(3-fluoroanilino)-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-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593747) is 4-[(7S)-2-(3-fluoroanilino)-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-(3-fluoroanilino)-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-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4cccc(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ULKSKTVRGTZGIO-LYGPFTKASA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-15-6-11-20-21(30(15)26(34)35-2)12-13-22-23(20)29-25(28-18-5-3-4-17(27)14-18)31(22)19-9-7-16(8-10-19)24(32)33/h3-5,12-16,19H,6-11H2,1-2H3,(H,28,29)(H,32,33)/t15-,16?,19?/m0/s1.
What are the key properties of 4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-(3-fluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).