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

C27H30FN3O5 — CID 151289875

IUPAC2-(3-fluorophenyl)-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)c4cccc(F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C27H30FN3O5/c1-16-8-9-20-22(30(16)27(34)35-2)10-11-23-25(20)29-24(31(23)19-7-4-12-36-15-19)14-21(26(32)33)17-5-3-6-18(28)13-17/h3,5-6,10-11,13,16,19,21H,4,7-9,12,14-15H2,1-2H3,(H,32,33)/t16-,19?,21?/m0/s1
InChIKeyOAEYWVYIJMEEDS-YQHFOJDRSA-N
MW495.55 g/mol
LogP4.85
Rot. Bonds5

About 2-(3-fluorophenyl)-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-fluorophenyl)-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 151289875) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-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-fluorophenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
PubChem CID151289875
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name2-(3-fluorophenyl)-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)c4cccc(F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C27H30FN3O5/c1-16-8-9-20-22(30(16)27(34)35-2)10-11-23-25(20)29-24(31(23)19-7-4-12-36-15-19)14-21(26(32)33)17-5-3-6-18(28)13-17/h3,5-6,10-11,13,16,19,21H,4,7-9,12,14-15H2,1-2H3,(H,32,33)/t16-,19?,21?/m0/s1
InChIKeyOAEYWVYIJMEEDS-YQHFOJDRSA-N
XLogP4.85
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-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-fluorophenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (CID 151289875) is 2-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)c4cccc(F)c4)n3C3CCCOC3)c2CC[C@@H]1C.
What is the InChIKey of 2-(3-fluorophenyl)-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 OAEYWVYIJMEEDS-YQHFOJDRSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-16-8-9-20-22(30(16)27(34)35-2)10-11-23-25(20)29-24(31(23)19-7-4-12-36-15-19)14-21(26(32)33)17-5-3-6-18(28)13-17/h3,5-6,10-11,13,16,19,21H,4,7-9,12,14-15H2,1-2H3,(H,32,33)/t16-,19?,21?/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-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-fluorophenyl)-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 495.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-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 151289875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).