(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C24H21N3O3S — CID 155065339

IUPAC(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3CSc3ccccc32)[C@@H]2CCCN12
InChIInChI=1S/C24H21N3O3S/c28-18-11-13-26-22(23(18)29)24(30)25-12-5-10-20(25)27(26)21-16-7-2-1-6-15(16)14-31-19-9-4-3-8-17(19)21/h1-4,6-9,11,13,20-21,29H,5,10,12,14H2/t20-,21-/m1/s1
InChIKeyYFNREYYDAJXKFK-NHCUHLMSSA-N
MW431.52 g/mol
LogP3.46
Rot. Bonds1

About (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 155065339) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID155065339
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3CSc3ccccc32)[C@@H]2CCCN12
InChIInChI=1S/C24H21N3O3S/c28-18-11-13-26-22(23(18)29)24(30)25-12-5-10-20(25)27(26)21-16-7-2-1-6-15(16)14-31-19-9-4-3-8-17(19)21/h1-4,6-9,11,13,20-21,29H,5,10,12,14H2/t20-,21-/m1/s1
InChIKeyYFNREYYDAJXKFK-NHCUHLMSSA-N
XLogP3.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

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Related Compounds

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,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464635
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
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
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)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
CID 166970144
(3R)-2-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680789
(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
(3R)-5-cyclopropyloxy-2-[(11S)-7,8-difluoro-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 153289769
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-11-hydroxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 153289941
(3R)-11-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464564
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 155065339) is (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3CSc3ccccc32)[C@@H]2CCCN12.
What is the InChIKey of (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is YFNREYYDAJXKFK-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-18-11-13-26-22(23(18)29)24(30)25-12-5-10-20(25)27(26)21-16-7-2-1-6-15(16)14-31-19-9-4-3-8-17(19)21/h1-4,6-9,11,13,20-21,29H,5,10,12,14H2/t20-,21-/m1/s1.
What are the key properties of (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 431.52 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 155065339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).