(1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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

C33H41F2N5O7 — CID 140643551

About (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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

(1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 140643551) has the molecular formula C33H41F2N5O7 and a molecular weight of 657.72 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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: (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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: 140643551
• Molecular Formula: C33H41F2N5O7
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.30
• IUPAC Name: (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C(C)(F)F)CN2C1=O
• InChI: InChI=1S/C33H41F2N5O7/c1-31(2,3)47-30(45)38-23-15-9-7-5-6-8-12-19-17-33(19,29(43)44)39-26(41)24-16-20(18-40(24)28(23)42)46-27-25(32(4,34)35)36-21-13-10-11-14-22(21)37-27/h8,10-14,19-20,23-24H,5-7,9,15-18H2,1-4H3,(H,38,45)(H,39,41)(H,43,44)/b12-8-/t19?,20-,23+,24+,33-/m1/s1
• InChIKey: RECABNQRTOFNDC-KAOMMSSVSA-N
• XLogP: 4.46
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 140643551) is (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C(C)(F)F)CN2C1=O.

What is the InChIKey of (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 RECABNQRTOFNDC-KAOMMSSVSA-N. The full InChI is InChI=1S/C33H41F2N5O7/c1-31(2,3)47-30(45)38-23-15-9-7-5-6-8-12-19-17-33(19,29(43)44)39-26(41)24-16-20(18-40(24)28(23)42)46-27-25(32(4,34)35)36-21-13-10-11-14-22(21)37-27/h8,10-14,19-20,23-24H,5-7,9,15-18H2,1-4H3,(H,38,45)(H,39,41)(H,43,44)/b12-8-/t19?,20-,23+,24+,33-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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?

(1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 657.72 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)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 140643551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).