[(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] methyl carbonate

C29H26F2N4O7 — CID 138481976

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] methyl carbonate
SMILESCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C29H26F2N4O7/c1-39-29(38)42-27-21(36)8-9-34-26(27)28(37)33-11-13-41-15-22(33)35(34)25-16-4-2-3-5-19(16)32-10-12-40-14-20(32)23-17(25)6-7-18(30)24(23)31/h2-9,20,22,25H,10-15H2,1H3/t20?,22-,25-/m1/s1
InChIKeyOEMVMPQZXKPKDB-VPYMBCGJSA-N
MW580.54 g/mol
LogP2.70
Rot. Bonds2

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] methyl 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] methyl carbonate (PubChem CID 138481976) has the molecular formula C29H26F2N4O7 and a molecular weight of 580.54 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] methyl 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] methyl carbonate
PubChem CID138481976
Molecular FormulaC29H26F2N4O7
Molecular Weight580.54 g/mol
Exact Mass580.18
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] methyl carbonate
SMILESCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C29H26F2N4O7/c1-39-29(38)42-27-21(36)8-9-34-26(27)28(37)33-11-13-41-15-22(33)35(34)25-16-4-2-3-5-19(16)32-10-12-40-14-20(32)23-17(25)6-7-18(30)24(23)31/h2-9,20,22,25H,10-15H2,1H3/t20?,22-,25-/m1/s1
InChIKeyOEMVMPQZXKPKDB-VPYMBCGJSA-N
XLogP2.70
TPSA102.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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] methyl 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] methyl 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] methyl carbonate (CID 138481976) 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] methyl 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] methyl 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] methyl carbonate is COC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
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] methyl carbonate?
The InChIKey is OEMVMPQZXKPKDB-VPYMBCGJSA-N. The full InChI is InChI=1S/C29H26F2N4O7/c1-39-29(38)42-27-21(36)8-9-34-26(27)28(37)33-11-13-41-15-22(33)35(34)25-16-4-2-3-5-19(16)32-10-12-40-14-20(32)23-17(25)6-7-18(30)24(23)31/h2-9,20,22,25H,10-15H2,1H3/t20?,22-,25-/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] methyl 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] methyl carbonate has a molecular weight of 580.54 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 10 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] methyl carbonate is sourced from PubChem (CID 138481976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).