ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C35H39BrN4O5 — CID 58275607

About ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58275607) has the molecular formula C35H39BrN4O5 and a molecular weight of 675.62 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 58275607
• Molecular Formula: C35H39BrN4O5
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.21
• IUPAC Name: ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4cccc(Br)c4)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@H]1C2
• InChI: InChI=1S/C35H39BrN4O5/c1-2-44-34(43)35-19-23(35)12-6-4-3-5-7-14-26(37)33(42)40-21-25(18-29(40)30(41)20-35)45-32-31(22-11-10-13-24(36)17-22)38-27-15-8-9-16-28(27)39-32/h6,8-13,15-17,23,25-26,29H,2-5,7,14,18-21,37H2,1H3/b12-6-/t23-,25+,26-,29-,35+/m0/s1
• InChIKey: FVDVZEZAMOTEBI-VXOGIYDRSA-N
• XLogP: 5.78
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58275607) is ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4cccc(Br)c4)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@H]1C2.

What is the InChIKey of ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is FVDVZEZAMOTEBI-VXOGIYDRSA-N. The full InChI is InChI=1S/C35H39BrN4O5/c1-2-44-34(43)35-19-23(35)12-6-4-3-5-7-14-26(37)33(42)40-21-25(18-29(40)30(41)20-35)45-32-31(22-11-10-13-24(36)17-22)38-27-15-8-9-16-28(27)39-32/h6,8-13,15-17,23,25-26,29H,2-5,7,14,18-21,37H2,1H3/b12-6-/t23-,25+,26-,29-,35+/m0/s1.

What are the key properties of ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 675.62 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58275607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).