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

C33H35FN2O6 — CID 123470512

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

(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 123470512) has the molecular formula C33H35FN2O6 and a molecular weight of 574.65 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 123470512
• Molecular Formula: C33H35FN2O6
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.25
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2cccc(F)c2)C(=O)N2C[C@H](Oc3nc4ccccc4o3)C[C@@H]12
• InChI: InChI=1S/C33H35FN2O6/c34-24-12-8-9-21(16-24)15-22-10-4-2-1-3-5-11-23-18-33(23,31(39)40)19-28(37)27-17-25(20-36(27)30(22)38)41-32-35-26-13-6-7-14-29(26)42-32/h5-9,11-14,16,22-23,25,27H,1-4,10,15,17-20H2,(H,39,40)/b11-5-/t22-,23-,25-,27+,33-/m1/s1
• InChIKey: LPXQSCFSKMUFCF-ZCHBBMHASA-N
• XLogP: 5.74
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 123470512) is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2cccc(F)c2)C(=O)N2C[C@H](Oc3nc4ccccc4o3)C[C@@H]12.

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

The InChIKey is LPXQSCFSKMUFCF-ZCHBBMHASA-N. The full InChI is InChI=1S/C33H35FN2O6/c34-24-12-8-9-21(16-24)15-22-10-4-2-1-3-5-11-23-18-33(23,31(39)40)19-28(37)27-17-25(20-36(27)30(22)38)41-32-35-26-13-6-7-14-29(26)42-32/h5-9,11-14,16,22-23,25,27H,1-4,10,15,17-20H2,(H,39,40)/b11-5-/t22-,23-,25-,27+,33-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 574.65 g/mol, XLogP of 5.74, 5 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)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 123470512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).