[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate

C30H23F2N3O7 — CID 155104847

IUPAC[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3occc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H23F2N3O7/c1-2-40-30(38)42-28-21(36)9-11-34-26(28)29(37)33-12-14-39-15-22(33)35(34)25-16-5-3-4-6-17(16)27-19(10-13-41-27)23-18(25)7-8-20(31)24(23)32/h3-11,13,22,25H,2,12,14-15H2,1H3/t22-,25-/m1/s1
InChIKeyDWEHGTPTTQTMPY-RCZVLFRGSA-N
MW575.52 g/mol
LogP4.44
Rot. Bonds3

About [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate

[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate (PubChem CID 155104847) has the molecular formula C30H23F2N3O7 and a molecular weight of 575.52 g/mol. Its IUPAC name is [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate
PubChem CID155104847
Molecular FormulaC30H23F2N3O7
Molecular Weight575.52 g/mol
Exact Mass575.15
IUPAC Name[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3occc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H23F2N3O7/c1-2-40-30(38)42-28-21(36)9-11-34-26(28)29(37)33-12-14-39-15-22(33)35(34)25-16-5-3-4-6-17(16)27-19(10-13-41-27)23-18(25)7-8-20(31)24(23)32/h3-11,13,22,25H,2,12,14-15H2,1H3/t22-,25-/m1/s1
InChIKeyDWEHGTPTTQTMPY-RCZVLFRGSA-N
XLogP4.44
TPSA103.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate?
The IUPAC name of [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate (CID 155104847) is [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate.
What is the SMILES notation for [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate?
The canonical SMILES for [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate is CCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3occc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate?
The InChIKey is DWEHGTPTTQTMPY-RCZVLFRGSA-N. The full InChI is InChI=1S/C30H23F2N3O7/c1-2-40-30(38)42-28-21(36)9-11-34-26(28)29(37)33-12-14-39-15-22(33)35(34)25-16-5-3-4-6-17(16)27-19(10-13-41-27)23-18(25)7-8-20(31)24(23)32/h3-11,13,22,25H,2,12,14-15H2,1H3/t22-,25-/m1/s1.
What are the key properties of [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate?
[(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate has a molecular weight of 575.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(13R)-8,9-difluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl carbonate is sourced from PubChem (CID 155104847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).