7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one

C58H37FN10O8S3 — CID 173185356

IUPAC7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C1CSc2ccc(C3Oc4ccc(-c5cc6[nH]c(C7Oc8c(-c9cnc%10c(c9)NC(=O)CS%10)ncc(-c9cnc%10ccccc%10n9)c8OC7C7=CC8=CNSN8C=C7)nc6c(F)c5-c5ccc6c(c5)OCCO6)cc4O3)cc2N1
InChIInChI=1S/C58H37FN10O8S3/c59-49-48(28-6-8-41-43(19-28)73-14-13-72-41)33(27-5-9-42-44(18-27)75-58(74-42)30-7-10-45-37(16-30)65-46(70)25-78-45)20-38-51(49)68-56(67-38)55-52(29-11-12-69-32(15-29)22-63-80-69)76-53-34(40-24-60-35-3-1-2-4-36(35)64-40)23-61-50(54(53)77-55)31-17-39-57(62-21-31)79-26-47(71)66-39/h1-12,15-24,52,55,58,63H,13-14,25-26H2,(H,65,70)(H,66,71)(H,67,68)
InChIKeyFBLQOBLRQRRMEK-UHFFFAOYSA-N
MW1117.19 g/mol
LogP11.08
Rot. Bonds7

About 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one

7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (PubChem CID 173185356) has the molecular formula C58H37FN10O8S3 and a molecular weight of 1117.19 g/mol. Its IUPAC name is 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.

Molecular Properties

Compound Name7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
PubChem CID173185356
Molecular FormulaC58H37FN10O8S3
Molecular Weight1117.19 g/mol
Exact Mass1116.19
IUPAC Name7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
SMILESO=C1CSc2ccc(C3Oc4ccc(-c5cc6[nH]c(C7Oc8c(-c9cnc%10c(c9)NC(=O)CS%10)ncc(-c9cnc%10ccccc%10n9)c8OC7C7=CC8=CNSN8C=C7)nc6c(F)c5-c5ccc6c(c5)OCCO6)cc4O3)cc2N1
InChIInChI=1S/C58H37FN10O8S3/c59-49-48(28-6-8-41-43(19-28)73-14-13-72-41)33(27-5-9-42-44(18-27)75-58(74-42)30-7-10-45-37(16-30)65-46(70)25-78-45)20-38-51(49)68-56(67-38)55-52(29-11-12-69-32(15-29)22-63-80-69)76-53-34(40-24-60-35-3-1-2-4-36(35)64-40)23-61-50(54(53)77-55)31-17-39-57(62-21-31)79-26-47(71)66-39/h1-12,15-24,52,55,58,63H,13-14,25-26H2,(H,65,70)(H,66,71)(H,67,68)
InChIKeyFBLQOBLRQRRMEK-UHFFFAOYSA-N
XLogP11.08
TPSA209.09 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.19
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The IUPAC name of 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one (CID 173185356) is 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one.
What is the SMILES notation for 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The canonical SMILES for 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is O=C1CSc2ccc(C3Oc4ccc(-c5cc6[nH]c(C7Oc8c(-c9cnc%10c(c9)NC(=O)CS%10)ncc(-c9cnc%10ccccc%10n9)c8OC7C7=CC8=CNSN8C=C7)nc6c(F)c5-c5ccc6c(c5)OCCO6)cc4O3)cc2N1.
What is the InChIKey of 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
The InChIKey is FBLQOBLRQRRMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37FN10O8S3/c59-49-48(28-6-8-41-43(19-28)73-14-13-72-41)33(27-5-9-42-44(18-27)75-58(74-42)30-7-10-45-37(16-30)65-46(70)25-78-45)20-38-51(49)68-56(67-38)55-52(29-11-12-69-32(15-29)22-63-80-69)76-53-34(40-24-60-35-3-1-2-4-36(35)64-40)23-61-50(54(53)77-55)31-17-39-57(62-21-31)79-26-47(71)66-39/h1-12,15-24,52,55,58,63H,13-14,25-26H2,(H,65,70)(H,66,71)(H,67,68).
What are the key properties of 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one?
7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one has a molecular weight of 1117.19 g/mol, XLogP of 11.08, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-6-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-benzodioxol-5-yl]-1H-benzimidazol-2-yl]-8-quinoxalin-2-yl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl]-1H-pyrido[2,3-b][1,4]thiazin-2-one is sourced from PubChem (CID 173185356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).