[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate

C28H22F2N2O7S — CID 172970306

IUPAC[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c(=O)ccn2c1c(=O)c1c(n2[C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CCOC1
InChIInChI=1S/C28H22F2N2O7S/c1-36-28(35)39-14-38-27-21(33)8-10-31-25(27)26(34)17-12-37-11-9-20(17)32(31)24-15-6-7-19(29)23(30)18(15)13-40-22-5-3-2-4-16(22)24/h2-8,10,24H,9,11-14H2,1H3/t24-/m0/s1
InChIKeyDGIQPZOITVYMKE-DEOSSOPVSA-N
MW568.55 g/mol
LogP4.17
Rot. Bonds4

About [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate

[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate (PubChem CID 172970306) has the molecular formula C28H22F2N2O7S and a molecular weight of 568.55 g/mol. Its IUPAC name is [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate
PubChem CID172970306
Molecular FormulaC28H22F2N2O7S
Molecular Weight568.55 g/mol
Exact Mass568.11
IUPAC Name[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c(=O)ccn2c1c(=O)c1c(n2[C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CCOC1
InChIInChI=1S/C28H22F2N2O7S/c1-36-28(35)39-14-38-27-21(33)8-10-31-25(27)26(34)17-12-37-11-9-20(17)32(31)24-15-6-7-19(29)23(30)18(15)13-40-22-5-3-2-4-16(22)24/h2-8,10,24H,9,11-14H2,1H3/t24-/m0/s1
InChIKeyDGIQPZOITVYMKE-DEOSSOPVSA-N
XLogP4.17
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate with MolForge

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Related Compounds

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-11-yl]oxymethyl methyl carbonate
CID 153289733
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(hydroxymethyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 153289727
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 153289942
[(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-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 162711272
[(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 155705308
tert-butyl [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl carbonate
CID 134464756
[(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-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-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158061499
methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate
CID 146304642
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl (2R)-2-amino-2,3-dimethylbutanoate
CID 155575066
[2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-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 138482094
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
CID 134464675
[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethoxy-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl methyl carbonate
CID 166970166

Frequently Asked Questions

What is the IUPAC name of [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate (CID 172970306) is [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c(=O)ccn2c1c(=O)c1c(n2[C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CCOC1.
What is the InChIKey of [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate?
The InChIKey is DGIQPZOITVYMKE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22F2N2O7S/c1-36-28(35)39-14-38-27-21(33)8-10-31-25(27)26(34)17-12-37-11-9-20(17)32(31)24-15-6-7-19(29)23(30)18(15)13-40-22-5-3-2-4-16(22)24/h2-8,10,24H,9,11-14H2,1H3/t24-/m0/s1.
What are the key properties of [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate?
[2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate has a molecular weight of 568.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-6-oxa-1,2-diazatricyclo[8.4.0.03,8]tetradeca-3(8),10,13-trien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 172970306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).