(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C24H21F2N3O6S2 — CID 155470312

IUPAC(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCOC(O)Oc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CSc3ccsc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C24H21F2N3O6S2/c1-33-24(32)35-21-15(30)4-6-28-20(21)23(31)27-7-8-34-10-17(27)29(28)19-12-2-3-14(25)18(26)13(12)11-37-16-5-9-36-22(16)19/h2-6,9,17,19,24,32H,7-8,10-11H2,1H3/t17-,19?,24?/m1/s1
InChIKeyCRCSHDJKKRICSE-GBURSHPISA-N
MW549.58 g/mol
LogP2.63
Rot. Bonds4

About (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155470312) has the molecular formula C24H21F2N3O6S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155470312
Molecular FormulaC24H21F2N3O6S2
Molecular Weight549.58 g/mol
Exact Mass549.08
IUPAC Name(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCOC(O)Oc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CSc3ccsc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C24H21F2N3O6S2/c1-33-24(32)35-21-15(30)4-6-28-20(21)23(31)27-7-8-34-10-17(27)29(28)19-12-2-3-14(25)18(26)13(12)11-37-16-5-9-36-22(16)19/h2-6,9,17,19,24,32H,7-8,10-11H2,1H3/t17-,19?,24?/m1/s1
InChIKeyCRCSHDJKKRICSE-GBURSHPISA-N
XLogP2.63
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-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

(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 152719539
[(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)-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-[(5R)-4-ethenyl-8,9-difluoro-3-methylsulfanyl-1,5-dihydro-2-benzothiepin-5-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
CID 155470080
[2-(8,9-difluoro-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepin-12-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 138482094
(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
tert-butyl [(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]oxymethyl carbonate
CID 134464756
[(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]oxymethyl (2R)-2-amino-2,3-dimethylbutanoate
CID 155575066
(4-aminophenyl)methyl [(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] carbonate
CID 134470806
ditert-butyl 2-[[(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]oxy]ethyl phosphate
CID 163196329
(3R)-2-[(11R)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170381013
(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-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 138482125

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155470312) is (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-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-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is COC(O)Oc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CSc3ccsc31)[C@@H]1COCCN1C2=O.
What is the InChIKey of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is CRCSHDJKKRICSE-GBURSHPISA-N. The full InChI is InChI=1S/C24H21F2N3O6S2/c1-33-24(32)35-21-15(30)4-6-28-20(21)23(31)27-7-8-34-10-17(27)29(28)19-12-2-3-14(25)18(26)13(12)11-37-16-5-9-36-22(16)19/h2-6,9,17,19,24,32H,7-8,10-11H2,1H3/t17-,19?,24?/m1/s1.
What are the key properties of (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 549.58 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-[hydroxy(methoxy)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155470312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).