(7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H45N5O8 — CID 11491011

About (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11491011) has the molecular formula C39H45N5O8 and a molecular weight of 711.82 g/mol. Its IUPAC name is (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11491011
• Molecular Formula: C39H45N5O8
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.33
• IUPAC Name: (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3ccc4c(c3)CCO4)CN2C1=O
• InChI: InChI=1S/C39H45N5O8/c1-38(2,3)52-37(49)42-29-14-8-6-4-5-7-11-25-21-39(25,36(47)48)43-33(45)30-20-26(22-44(30)35(29)46)51-34-32(40-27-12-9-10-13-28(27)41-34)24-15-16-31-23(19-24)17-18-50-31/h7,9-13,15-16,19,25-26,29-30H,4-6,8,14,17-18,20-22H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/b11-7-/t25?,26-,29-,30?,39?/m1/s1
• InChIKey: HCJWYKROQIXTMX-MLGZFTCOSA-N
• XLogP: 4.95
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11491011) is (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3ccc4c(c3)CCO4)CN2C1=O.

What is the InChIKey of (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is HCJWYKROQIXTMX-MLGZFTCOSA-N. The full InChI is InChI=1S/C39H45N5O8/c1-38(2,3)52-37(49)42-29-14-8-6-4-5-7-11-25-21-39(25,36(47)48)43-33(45)30-20-26(22-44(30)35(29)46)51-34-32(40-27-12-9-10-13-28(27)41-34)24-15-16-31-23(19-24)17-18-50-31/h7,9-13,15-16,19,25-26,29-30H,4-6,8,14,17-18,20-22H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/b11-7-/t25?,26-,29-,30?,39?/m1/s1.

What are the key properties of (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 711.82 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,14R,18R)-18-[3-(2,3-dihydro-1-benzofuran-5-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11491011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).