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

C26H28F2N4O4 — CID 154593603

IUPAC4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc(F)c(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H28F2N4O4/c1-14-3-9-18-21(31(14)26(35)36-2)11-12-22-23(18)30-25(29-16-6-10-19(27)20(28)13-16)32(22)17-7-4-15(5-8-17)24(33)34/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,29,30)(H,33,34)/t14-,15?,17?/m0/s1
InChIKeyRHSPRKGPTSPXAP-UQPPLGOBSA-N
MW498.53 g/mol
LogP5.78
Rot. Bonds4

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

4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593603) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[(7S)-2-(3,4-difluoroanilino)-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-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593603
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4ccc(F)c(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C26H28F2N4O4/c1-14-3-9-18-21(31(14)26(35)36-2)11-12-22-23(18)30-25(29-16-6-10-19(27)20(28)13-16)32(22)17-7-4-15(5-8-17)24(33)34/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,29,30)(H,33,34)/t14-,15?,17?/m0/s1
InChIKeyRHSPRKGPTSPXAP-UQPPLGOBSA-N
XLogP5.78
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-(3,4-difluoroanilino)-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-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593603) is 4-[(7S)-2-(3,4-difluoroanilino)-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-(3,4-difluoroanilino)-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-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccc(F)c(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RHSPRKGPTSPXAP-UQPPLGOBSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-14-3-9-18-21(31(14)26(35)36-2)11-12-22-23(18)30-25(29-16-6-10-19(27)20(28)13-16)32(22)17-7-4-15(5-8-17)24(33)34/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,29,30)(H,33,34)/t14-,15?,17?/m0/s1.
What are the key properties of 4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 498.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-(3,4-difluoroanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).