[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate

C31H30F2N4O8 — CID 138481947

IUPAC[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3C3OCCN(C)C3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C31H30F2N4O8/c1-34-11-14-43-28-18-6-4-3-5-17(18)25(19-7-8-20(32)24(33)23(19)26(28)34)37-22-15-42-13-12-35(22)30(39)27-29(21(38)9-10-36(27)37)44-16-45-31(40)41-2/h3-10,22,25-26,28H,11-16H2,1-2H3/t22-,25-,26?,28?/m1/s1
InChIKeyXKLSZLQRSVOMEQ-HVNZUTIVSA-N
MW624.60 g/mol
LogP2.84
Rot. Bonds4

About [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate

[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate (PubChem CID 138481947) has the molecular formula C31H30F2N4O8 and a molecular weight of 624.60 g/mol. Its IUPAC name is [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate
PubChem CID138481947
Molecular FormulaC31H30F2N4O8
Molecular Weight624.60 g/mol
Exact Mass624.20
IUPAC Name[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3C3OCCN(C)C3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C31H30F2N4O8/c1-34-11-14-43-28-18-6-4-3-5-17(18)25(19-7-8-20(32)24(33)23(19)26(28)34)37-22-15-42-13-12-35(22)30(39)27-29(21(38)9-10-36(27)37)44-16-45-31(40)41-2/h3-10,22,25-26,28H,11-16H2,1-2H3/t22-,25-,26?,28?/m1/s1
InChIKeyXKLSZLQRSVOMEQ-HVNZUTIVSA-N
XLogP2.84
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate?
The IUPAC name of [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate (CID 138481947) is [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate?
The canonical SMILES for [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3C3OCCN(C)C3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate?
The InChIKey is XKLSZLQRSVOMEQ-HVNZUTIVSA-N. The full InChI is InChI=1S/C31H30F2N4O8/c1-34-11-14-43-28-18-6-4-3-5-17(18)25(19-7-8-20(32)24(33)23(19)26(28)34)37-22-15-42-13-12-35(22)30(39)27-29(21(38)9-10-36(27)37)44-16-45-31(40)41-2/h3-10,22,25-26,28H,11-16H2,1-2H3/t22-,25-,26?,28?/m1/s1.
What are the key properties of [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate?
[(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate has a molecular weight of 624.60 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(14R)-9,10-difluoro-6-methyl-3-oxa-6-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]oxymethyl methyl carbonate is sourced from PubChem (CID 138481947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).