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

C27H29F2N3O5 — CID 138479591

IUPAC3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O5/c1-16-8-9-19-21(31(16)26(35)36-2)10-11-22-24(19)30-23(32(22)18-13-27(28,29)15-37-14-18)12-20(25(33)34)17-6-4-3-5-7-17/h3-7,10-11,16,18,20H,8-9,12-15H2,1-2H3,(H,33,34)/t16-,18?,20?/m0/s1
InChIKeyWFIYFDQTEJYNNS-VQSBYGRUSA-N
MW513.54 g/mol
LogP4.95
Rot. Bonds5

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

3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 138479591) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
PubChem CID138479591
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Name3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O5/c1-16-8-9-19-21(31(16)26(35)36-2)10-11-22-24(19)30-23(32(22)18-13-27(28,29)15-37-14-18)12-20(25(33)34)17-6-4-3-5-7-17/h3-7,10-11,16,18,20H,8-9,12-15H2,1-2H3,(H,33,34)/t16-,18?,20?/m0/s1
InChIKeyWFIYFDQTEJYNNS-VQSBYGRUSA-N
XLogP4.95
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 138479591) is 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The InChIKey is WFIYFDQTEJYNNS-VQSBYGRUSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-16-8-9-19-21(31(16)26(35)36-2)10-11-22-24(19)30-23(32(22)18-13-27(28,29)15-37-14-18)12-20(25(33)34)17-6-4-3-5-7-17/h3-7,10-11,16,18,20H,8-9,12-15H2,1-2H3,(H,33,34)/t16-,18?,20?/m0/s1.
What are the key properties of 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 138479591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).