2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid

C28H32FN3O5 — CID 146685838

IUPAC2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)c(F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-6-8-18(13-22(16)29)21(27(33)34)14-25-30-26-20-9-7-17(2)31(28(35)36-3)23(20)10-11-24(26)32(25)19-5-4-12-37-15-19/h6,8,10-11,13,17,19,21H,4-5,7,9,12,14-15H2,1-3H3,(H,33,34)/t17-,19?,21?/m0/s1
InChIKeyPOOMIGPXEZKBIZ-OCDPCBSRSA-N
MW509.58 g/mol
LogP5.15
Rot. Bonds5

About 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid

2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (PubChem CID 146685838) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
PubChem CID146685838
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)c(F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H32FN3O5/c1-16-6-8-18(13-22(16)29)21(27(33)34)14-25-30-26-20-9-7-17(2)31(28(35)36-3)23(20)10-11-24(26)32(25)19-5-4-12-37-15-19/h6,8,10-11,13,17,19,21H,4-5,7,9,12,14-15H2,1-3H3,(H,33,34)/t17-,19?,21?/m0/s1
InChIKeyPOOMIGPXEZKBIZ-OCDPCBSRSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (CID 146685838) is 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)c(F)c4)n3C3CCCOC3)c2CC[C@@H]1C.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The InChIKey is POOMIGPXEZKBIZ-OCDPCBSRSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-16-6-8-18(13-22(16)29)21(27(33)34)14-25-30-26-20-9-7-17(2)31(28(35)36-3)23(20)10-11-24(26)32(25)19-5-4-12-37-15-19/h6,8,10-11,13,17,19,21H,4-5,7,9,12,14-15H2,1-3H3,(H,33,34)/t17-,19?,21?/m0/s1.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid has a molecular weight of 509.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is sourced from PubChem (CID 146685838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).