[2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate

C31H30F2N4O7 — CID 138481986

About [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate

[2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate (PubChem CID 138481986) has the molecular formula C31H30F2N4O7 and a molecular weight of 608.60 g/mol. Its IUPAC name is [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate
• PubChem CID: 138481986
• Molecular Formula: C31H30F2N4O7
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.21
• IUPAC Name: [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate
• SMILES: CC(C)OC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O
• InChI: InChI=1S/C31H30F2N4O7/c1-17(2)43-31(40)44-29-23(38)9-10-36-28(29)30(39)35-12-14-42-16-24(35)37(36)27-18-5-3-4-6-21(18)34-11-13-41-15-22(34)25-19(27)7-8-20(32)26(25)33/h3-10,17,22,24,27H,11-16H2,1-2H3
• InChIKey: MGCKSMOANIUANI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 102.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The IUPAC name of [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate (CID 138481986) is [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate.

What is the SMILES notation for [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The canonical SMILES for [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate is CC(C)OC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O.

What is the InChIKey of [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

The InChIKey is MGCKSMOANIUANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O7/c1-17(2)43-31(40)44-29-23(38)9-10-36-28(29)30(39)35-12-14-42-16-24(35)37(36)27-18-5-3-4-6-21(18)34-11-13-41-15-22(34)25-19(27)7-8-20(32)26(25)33/h3-10,17,22,24,27H,11-16H2,1-2H3.

What are the key properties of [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate?

[2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate has a molecular weight of 608.60 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(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)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] propan-2-yl carbonate is sourced from PubChem (CID 138481986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).