[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate

C33H32F2N4O8 — CID 138481985

IUPAC[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate
SMILESO=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC1CCOCC1
InChIInChI=1S/C33H32F2N4O8/c34-22-6-5-21-27(28(22)35)24-17-44-15-11-36(24)23-4-2-1-3-20(23)29(21)39-26-18-45-16-12-37(26)32(41)30-31(25(40)7-10-38(30)39)47-33(42)46-19-8-13-43-14-9-19/h1-7,10,19,24,26,29H,8-9,11-18H2/t24?,26-,29-/m1/s1
InChIKeyPBYMIJZPGCNPJZ-SMXXFVJNSA-N
MW650.64 g/mol
LogP3.25
Rot. Bonds3

About [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate

[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate (PubChem CID 138481985) has the molecular formula C33H32F2N4O8 and a molecular weight of 650.64 g/mol. Its IUPAC name is [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate.

Molecular Properties

Compound Name[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate
PubChem CID138481985
Molecular FormulaC33H32F2N4O8
Molecular Weight650.64 g/mol
Exact Mass650.22
IUPAC Name[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate
SMILESO=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC1CCOCC1
InChIInChI=1S/C33H32F2N4O8/c34-22-6-5-21-27(28(22)35)24-17-44-15-11-36(24)23-4-2-1-3-20(23)29(21)39-26-18-45-16-12-37(26)32(41)30-31(25(40)7-10-38(30)39)47-33(42)46-19-8-13-43-14-9-19/h1-7,10,19,24,26,29H,8-9,11-18H2/t24?,26-,29-/m1/s1
InChIKeyPBYMIJZPGCNPJZ-SMXXFVJNSA-N
XLogP3.25
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?
The IUPAC name of [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate (CID 138481985) is [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate.
What is the SMILES notation for [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?
The canonical SMILES for [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate is O=C(Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O)OC1CCOCC1.
What is the InChIKey of [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?
The InChIKey is PBYMIJZPGCNPJZ-SMXXFVJNSA-N. The full InChI is InChI=1S/C33H32F2N4O8/c34-22-6-5-21-27(28(22)35)24-17-44-15-11-36(24)23-4-2-1-3-20(23)29(21)39-26-18-45-16-12-37(26)32(41)30-31(25(40)7-10-38(30)39)47-33(42)46-19-8-13-43-14-9-19/h1-7,10,19,24,26,29H,8-9,11-18H2/t24?,26-,29-/m1/s1.
What are the key properties of [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate?
[(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate has a molecular weight of 650.64 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-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]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] oxan-4-yl carbonate is sourced from PubChem (CID 138481985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).