2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

C23H22N4O4S — CID 155016116

IUPAC2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
SMILESO=C1C2=C(O)C(O)C=CN2N(C2c3ccncc3CSc3ccccc32)C2COCCN12
InChIInChI=1S/C23H22N4O4S/c28-17-6-8-26-21(22(17)29)23(30)25-9-10-31-12-19(25)27(26)20-15-5-7-24-11-14(15)13-32-18-4-2-1-3-16(18)20/h1-8,11,17,19-20,28-29H,9-10,12-13H2
InChIKeyWHPDRIMILXJRAQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.15
Rot. Bonds1

About 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (PubChem CID 155016116) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.

Molecular Properties

Compound Name2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
PubChem CID155016116
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
SMILESO=C1C2=C(O)C(O)C=CN2N(C2c3ccncc3CSc3ccccc32)C2COCCN12
InChIInChI=1S/C23H22N4O4S/c28-17-6-8-26-21(22(17)29)23(30)25-9-10-31-12-19(25)27(26)20-15-5-7-24-11-14(15)13-32-18-4-2-1-3-16(18)20/h1-8,11,17,19-20,28-29H,9-10,12-13H2
InChIKeyWHPDRIMILXJRAQ-UHFFFAOYSA-N
XLogP2.15
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one with MolForge

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Related Compounds

(3R)-2-[(11S)-5,11-dihydro-[1]benzothiepino[3,4-c]pyridazin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289897
2-[(11S)-10-fluoro-6,11-dihydrobenzo[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
CID 134318901
(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]-11,12-dihydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9-one
CID 138482025
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856
[(3R)-2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-12-hydroxy-9-oxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] N,N-dimethylcarbamate
CID 155015793
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464649
(3R)-2-[(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]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
CID 138482296
11-hydroxy-2-(2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-3,5,7,10,12,14(18)-hexaen-9-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155016187
[(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] propan-2-yl carbonate
CID 134464681
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-sulfanyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158363129
[(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)-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

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?
The IUPAC name of 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (CID 155016116) is 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.
What is the SMILES notation for 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?
The canonical SMILES for 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is O=C1C2=C(O)C(O)C=CN2N(C2c3ccncc3CSc3ccccc32)C2COCCN12.
What is the InChIKey of 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?
The InChIKey is WHPDRIMILXJRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-17-6-8-26-21(22(17)29)23(30)25-9-10-31-12-19(25)27(26)20-15-5-7-24-11-14(15)13-32-18-4-2-1-3-16(18)20/h1-8,11,17,19-20,28-29H,9-10,12-13H2.
What are the key properties of 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?
2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one has a molecular weight of 450.52 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dihydro-[1]benzothiepino[3,4-c]pyridin-11-yl)-11,12-dihydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is sourced from PubChem (CID 155016116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).