(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H25N3O4S — CID 155015773

IUPAC(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSC3CCCC32)[C@@H]2COCCN12
InChIInChI=1S/C23H25N3O4S/c27-17-8-9-25-21(22(17)28)23(29)24-10-11-30-12-19(24)26(25)20-15-5-2-1-4-14(15)13-31-18-7-3-6-16(18)20/h1-2,4-5,8-9,16,18-20,28H,3,6-7,10-13H2/t16?,18?,19-,20+/m1/s1
InChIKeyLJWRQKIMTGUQBM-HFPIOELMSA-N
MW439.54 g/mol
LogP2.46
Rot. Bonds1

About (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155015773) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155015773
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSC3CCCC32)[C@@H]2COCCN12
InChIInChI=1S/C23H25N3O4S/c27-17-8-9-25-21(22(17)28)23(29)24-10-11-30-12-19(24)26(25)20-15-5-2-1-4-14(15)13-31-18-7-3-6-16(18)20/h1-2,4-5,8-9,16,18-20,28H,3,6-7,10-13H2/t16?,18?,19-,20+/m1/s1
InChIKeyLJWRQKIMTGUQBM-HFPIOELMSA-N
XLogP2.46
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

2-(1,2,3,4,4a,6,11,11a-octahydrobenzo[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 138482136
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)-11-hydroxy-2-[(2R)-5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970278
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
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-[(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)-2-[(6S)-1,2-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015839
2-(2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015771
2-(5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155104591
(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155104590
(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482288
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155015773) is (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSC3CCCC32)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is LJWRQKIMTGUQBM-HFPIOELMSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-17-8-9-25-21(22(17)28)23(29)24-10-11-30-12-19(24)26(25)20-15-5-2-1-4-14(15)13-31-18-7-3-6-16(18)20/h1-2,4-5,8-9,16,18-20,28H,3,6-7,10-13H2/t16?,18?,19-,20+/m1/s1.
What are the key properties of (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 439.54 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155015773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).