(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C42H43FN2O5 — CID 58176513

IUPAC(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](Cc5cccc(F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C42H43FN2O5/c1-27-17-18-34-36(19-27)44-35(29-12-7-5-8-13-29)23-39(34)50-33-22-37-38(46)25-42(41(48)49)24-31(42)15-9-4-2-3-6-14-30(40(47)45(37)26-33)20-28-11-10-16-32(43)21-28/h5,7-13,15-19,21,23,30-31,33,37H,2-4,6,14,20,22,24-26H2,1H3,(H,48,49)/b15-9-/t30-,31+,33-,37+,42-/m1/s1
InChIKeyODDXSLCOQSMBBI-DGWYFOHHSA-N
MW674.81 g/mol
LogP8.13
Rot. Bonds6

About (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176513) has the molecular formula C42H43FN2O5 and a molecular weight of 674.81 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58176513
Molecular FormulaC42H43FN2O5
Molecular Weight674.81 g/mol
Exact Mass674.32
IUPAC Name(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](Cc5cccc(F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C42H43FN2O5/c1-27-17-18-34-36(19-27)44-35(29-12-7-5-8-13-29)23-39(34)50-33-22-37-38(46)25-42(41(48)49)24-31(42)15-9-4-2-3-6-14-30(40(47)45(37)26-33)20-28-11-10-16-32(43)21-28/h5,7-13,15-19,21,23,30-31,33,37H,2-4,6,14,20,22,24-26H2,1H3,(H,48,49)/b15-9-/t30-,31+,33-,37+,42-/m1/s1
InChIKeyODDXSLCOQSMBBI-DGWYFOHHSA-N
XLogP8.13
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176513) is (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](Cc5cccc(F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is ODDXSLCOQSMBBI-DGWYFOHHSA-N. The full InChI is InChI=1S/C42H43FN2O5/c1-27-17-18-34-36(19-27)44-35(29-12-7-5-8-13-29)23-39(34)50-33-22-37-38(46)25-42(41(48)49)24-31(42)15-9-4-2-3-6-14-30(40(47)45(37)26-33)20-28-11-10-16-32(43)21-28/h5,7-13,15-19,21,23,30-31,33,37H,2-4,6,14,20,22,24-26H2,1H3,(H,48,49)/b15-9-/t30-,31+,33-,37+,42-/m1/s1.
What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 674.81 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).