[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate

C30H24F2N4O7S — CID 138481926

IUPAC[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1CCOCCN1C2=O
InChIInChI=1S/C30H24F2N4O7S/c1-40-30(39)43-15-42-27-20(37)8-10-35-26(27)29(38)34-11-13-41-12-9-21(34)36(35)25-16-4-2-3-5-17(16)28-24(33-14-44-28)22-18(25)6-7-19(31)23(22)32/h2-8,10,14,21,25H,9,11-13,15H2,1H3/t21-,25-/m1/s1
InChIKeyMEMXOUKVSSKWHA-PXDATVDWSA-N
MW622.61 g/mol
LogP4.28
Rot. Bonds4

About [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate

[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate (PubChem CID 138481926) has the molecular formula C30H24F2N4O7S and a molecular weight of 622.61 g/mol. Its IUPAC name is [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate
PubChem CID138481926
Molecular FormulaC30H24F2N4O7S
Molecular Weight622.61 g/mol
Exact Mass622.13
IUPAC Name[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1CCOCCN1C2=O
InChIInChI=1S/C30H24F2N4O7S/c1-40-30(39)43-15-42-27-20(37)8-10-35-26(27)29(38)34-11-13-41-12-9-21(34)36(35)25-16-4-2-3-5-17(16)28-24(33-14-44-28)22-18(25)6-7-19(31)23(22)32/h2-8,10,14,21,25H,9,11-13,15H2,1H3/t21-,25-/m1/s1
InChIKeyMEMXOUKVSSKWHA-PXDATVDWSA-N
XLogP4.28
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 54.28
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 [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The IUPAC name of [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate (CID 138481926) is [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1CCOCCN1C2=O.
What is the InChIKey of [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The InChIKey is MEMXOUKVSSKWHA-PXDATVDWSA-N. The full InChI is InChI=1S/C30H24F2N4O7S/c1-40-30(39)43-15-42-27-20(37)8-10-35-26(27)29(38)34-11-13-41-12-9-21(34)36(35)25-16-4-2-3-5-17(16)28-24(33-14-44-28)22-18(25)6-7-19(31)23(22)32/h2-8,10,14,21,25H,9,11-13,15H2,1H3/t21-,25-/m1/s1.
What are the key properties of [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate has a molecular weight of 622.61 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 138481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).