[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate

C29H25F2N3O6S — CID 153289752

IUPAC[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3CSc3ccccc31)CN(C13CC(F)(C1)C3)C2=O
InChIInChI=1S/C29H25F2N3O6S/c1-38-27(37)40-16-39-25-21(35)8-9-33-24(25)26(36)32(29-12-28(31,13-29)14-29)15-34(33)23-19-7-6-18(30)10-17(19)11-41-22-5-3-2-4-20(22)23/h2-10,23H,11-16H2,1H3/t23-,28?,29?/m0/s1
InChIKeyOSNQWOFRKDCYSD-SAVAPUMLSA-N
MW581.60 g/mol
LogP4.50
Rot. Bonds5

About [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate

[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate (PubChem CID 153289752) has the molecular formula C29H25F2N3O6S and a molecular weight of 581.60 g/mol. Its IUPAC name is [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
PubChem CID153289752
Molecular FormulaC29H25F2N3O6S
Molecular Weight581.60 g/mol
Exact Mass581.14
IUPAC Name[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3CSc3ccccc31)CN(C13CC(F)(C1)C3)C2=O
InChIInChI=1S/C29H25F2N3O6S/c1-38-27(37)40-16-39-25-21(35)8-9-33-24(25)26(36)32(29-12-28(31,13-29)14-29)15-34(33)23-19-7-6-18(30)10-17(19)11-41-22-5-3-2-4-20(22)23/h2-10,23H,11-16H2,1H3/t23-,28?,29?/m0/s1
InChIKeyOSNQWOFRKDCYSD-SAVAPUMLSA-N
XLogP4.50
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis([(3R)-2-[(11S)-8-fluoro-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 acetate);(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158905283
[(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
[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate
CID 155705306
[(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
[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate
CID 152913251
(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698725
[(3R)-2-[(11S)-10-fluoro-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 2-methoxyethyl carbonate
CID 134464659
[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate
CID 166888212
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130410761
[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate
CID 170270411
[[(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 [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?
The IUPAC name of [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate (CID 153289752) is [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?
The canonical SMILES for [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3CSc3ccccc31)CN(C13CC(F)(C1)C3)C2=O.
What is the InChIKey of [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?
The InChIKey is OSNQWOFRKDCYSD-SAVAPUMLSA-N. The full InChI is InChI=1S/C29H25F2N3O6S/c1-38-27(37)40-16-39-25-21(35)8-9-33-24(25)26(36)32(29-12-28(31,13-29)14-29)15-34(33)23-19-7-6-18(30)10-17(19)11-41-22-5-3-2-4-20(22)23/h2-10,23H,11-16H2,1H3/t23-,28?,29?/m0/s1.
What are the key properties of [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?
[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate has a molecular weight of 581.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 153289752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).