ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate

C31H33F6N5O6 — CID 175741304

About ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate

ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate (PubChem CID 175741304) has the molecular formula C31H33F6N5O6 and a molecular weight of 685.62 g/mol. Its IUPAC name is ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate
• PubChem CID: 175741304
• Molecular Formula: C31H33F6N5O6
• Molecular Weight: 685.62 g/mol
• Exact Mass: 685.23
• IUPAC Name: ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate
• SMILES: CCOC(=O)C1CC=CCCC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)N1
• InChI: InChI=1S/C31H33F6N5O6/c1-5-45-25(43)20-14-10-7-11-15-29(31(35,36)37,46-17-18-12-8-6-9-13-18)26-42-41-24(47-26)22-21(39-27(44)48-28(2,3)4)16-19(30(32,33)34)23(38-20)40-22/h6-10,12-13,16,20H,5,11,14-15,17H2,1-4H3,(H,38,40)(H,39,44)
• InChIKey: ZOOOCLJAINDJNG-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 137.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate?

The IUPAC name of ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate (CID 175741304) is ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate.

What is the SMILES notation for ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate?

The canonical SMILES for ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate is CCOC(=O)C1CC=CCCC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)N1.

What is the InChIKey of ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate?

The InChIKey is ZOOOCLJAINDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N5O6/c1-5-45-25(43)20-14-10-7-11-15-29(31(35,36)37,46-17-18-12-8-6-9-13-18)26-42-41-24(47-26)22-21(39-27(44)48-28(2,3)4)16-19(30(32,33)34)23(38-20)40-22/h6-10,12-13,16,20H,5,11,14-15,17H2,1-4H3,(H,38,40)(H,39,44).

What are the key properties of ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate?

ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate has a molecular weight of 685.62 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate is sourced from PubChem (CID 175741304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).