(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H42FN3O5 — CID 123332166

About (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123332166) has the molecular formula C41H42FN3O5 and a molecular weight of 675.80 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123332166
• Molecular Formula: C41H42FN3O5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.31
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1C[C@]2(C(=O)NOc3ccccc3)C[C@H]2/C=C\CCCCC[C@H](Cc2cccc(F)c2)C(=O)N2C[C@H](Oc3nccc4ccccc34)C[C@@H]12
• InChI: InChI=1S/C41H42FN3O5/c42-32-16-11-12-28(23-32)22-30-14-5-2-1-3-6-15-31-25-41(31,40(48)44-50-33-17-7-4-8-18-33)26-37(46)36-24-34(27-45(36)39(30)47)49-38-35-19-10-9-13-29(35)20-21-43-38/h4,6-13,15-21,23,30-31,34,36H,1-3,5,14,22,24-27H2,(H,44,48)/b15-6-/t30-,31-,34-,36+,41-/m1/s1
• InChIKey: NDVWNPOWMBJMBZ-GIJZMNGZSA-N
• XLogP: 7.18
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123332166) is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1C[C@]2(C(=O)NOc3ccccc3)C[C@H]2/C=C\CCCCC[C@H](Cc2cccc(F)c2)C(=O)N2C[C@H](Oc3nccc4ccccc34)C[C@@H]12.

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

The InChIKey is NDVWNPOWMBJMBZ-GIJZMNGZSA-N. The full InChI is InChI=1S/C41H42FN3O5/c42-32-16-11-12-28(23-32)22-30-14-5-2-1-3-6-15-31-25-41(31,40(48)44-50-33-17-7-4-8-18-33)26-37(46)36-24-34(27-45(36)39(30)47)49-38-35-19-10-9-13-29(35)20-21-43-38/h4,6-13,15-21,23,30-31,34,36H,1-3,5,14,22,24-27H2,(H,44,48)/b15-6-/t30-,31-,34-,36+,41-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 675.80 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-isoquinolin-1-yloxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123332166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).