[(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate

C32H34F2N4O8 — CID 155104629

About [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate

[(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate (PubChem CID 155104629) has the molecular formula C32H34F2N4O8 and a molecular weight of 640.64 g/mol. Its IUPAC name is [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate.

Molecular Properties

• Compound Name: [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate
• PubChem CID: 155104629
• Molecular Formula: C32H34F2N4O8
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.23
• IUPAC Name: [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate
• SMILES: CCOC(=O)OCO/C1=C2\C(=O)N3CCOC[C@H]3N([C@@H]3c4ccccc4N4CCOCC4c4c3ccc(F)c4F)N2/C=C\COC1
• InChI: InChI=1S/C32H34F2N4O8/c1-2-44-32(40)46-19-45-25-17-41-13-5-10-37-30(25)31(39)36-12-15-43-18-26(36)38(37)29-20-6-3-4-7-23(20)35-11-14-42-16-24(35)27-21(29)8-9-22(33)28(27)34/h3-10,24,26,29H,2,11-19H2,1H3/b10-5-,30-25+/t24?,26-,29-/m1/s1
• InChIKey: GGZDAXGCGXLKGB-XXKLYUJFSA-N
• XLogP: 3.57
• TPSA: 102.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate?

The IUPAC name of [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate (CID 155104629) is [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate.

What is the SMILES notation for [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate?

The canonical SMILES for [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate is CCOC(=O)OCO/C1=C2\C(=O)N3CCOC[C@H]3N([C@@H]3c4ccccc4N4CCOCC4c4c3ccc(F)c4F)N2/C=C\COC1.

What is the InChIKey of [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate?

The InChIKey is GGZDAXGCGXLKGB-XXKLYUJFSA-N. The full InChI is InChI=1S/C32H34F2N4O8/c1-2-44-32(40)46-19-45-25-17-41-13-5-10-37-30(25)31(39)36-12-15-43-18-26(36)38(37)29-20-6-3-4-7-23(20)35-11-14-42-16-24(35)27-21(29)8-9-22(33)28(27)34/h3-10,24,26,29H,2,11-19H2,1H3/b10-5-,30-25+/t24?,26-,29-/m1/s1.

What are the key properties of [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate?

[(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate has a molecular weight of 640.64 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate is sourced from PubChem (CID 155104629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).