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

C28H31F2N3O5 — CID 147588680

IUPAC2-[3-(difluoromethyl)phenyl]-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(C(F)F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O5/c1-16-8-9-20-22(32(16)28(36)37-2)10-11-23-25(20)31-24(33(23)19-7-4-12-38-15-19)14-21(27(34)35)17-5-3-6-18(13-17)26(29)30/h3,5-6,10-11,13,16,19,21,26H,4,7-9,12,14-15H2,1-2H3,(H,34,35)/t16-,19?,21?/m0/s1
InChIKeyFXVSUJJMDYQXKN-YQHFOJDRSA-N
MW527.57 g/mol
LogP5.64
Rot. Bonds6

About 2-[3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 147588680) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
PubChem CID147588680
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name2-[3-(difluoromethyl)phenyl]-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(C(F)F)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O5/c1-16-8-9-20-22(32(16)28(36)37-2)10-11-23-25(20)31-24(33(23)19-7-4-12-38-15-19)14-21(27(34)35)17-5-3-6-18(13-17)26(29)30/h3,5-6,10-11,13,16,19,21,26H,4,7-9,12,14-15H2,1-2H3,(H,34,35)/t16-,19?,21?/m0/s1
InChIKeyFXVSUJJMDYQXKN-YQHFOJDRSA-N
XLogP5.64
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (CID 147588680) is 2-[3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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(C(F)F)c4)n3C3CCCOC3)c2CC[C@@H]1C.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-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 FXVSUJJMDYQXKN-YQHFOJDRSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-16-8-9-20-22(32(16)28(36)37-2)10-11-23-25(20)31-24(33(23)19-7-4-12-38-15-19)14-21(27(34)35)17-5-3-6-18(13-17)26(29)30/h3,5-6,10-11,13,16,19,21,26H,4,7-9,12,14-15H2,1-2H3,(H,34,35)/t16-,19?,21?/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 527.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-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 147588680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).