(1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C36H39FN2O5 — CID 58176986

About (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176986) has the molecular formula C36H39FN2O5 and a molecular weight of 598.72 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58176986
• Molecular Formula: C36H39FN2O5
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.28
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: Cc1cc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)ccc1F
• InChI: InChI=1S/C36H39FN2O5/c1-23-17-24(13-14-30(23)37)18-26-10-5-3-2-4-6-11-27-20-36(27,35(42)43)21-32(40)31-19-28(22-39(31)34(26)41)44-33-29-12-8-7-9-25(29)15-16-38-33/h6-9,11-17,26-28,31H,2-5,10,18-22H2,1H3,(H,42,43)/b11-6-/t26-,27+,28-,31+,36-/m1/s1
• InChIKey: FCNLEFGFTZQUHY-QHTJSUPTSA-N
• XLogP: 6.46
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176986) is (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1cc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)ccc1F.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is FCNLEFGFTZQUHY-QHTJSUPTSA-N. The full InChI is InChI=1S/C36H39FN2O5/c1-23-17-24(13-14-30(23)37)18-26-10-5-3-2-4-6-11-27-20-36(27,35(42)43)21-32(40)31-19-28(22-39(31)34(26)41)44-33-29-12-8-7-9-25(29)15-16-38-33/h6-9,11-17,26-28,31H,2-5,10,18-22H2,1H3,(H,42,43)/b11-6-/t26-,27+,28-,31+,36-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14R,18R)-14-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 598.72 g/mol, XLogP of 6.46, 5 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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).