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

C30H31F2N3O4Se — CID 162711259

IUPAC(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H31F2N3O4Se/c1-2-3-4-7-15-39-29-23(36)12-13-34-28(29)30(37)33-14-16-38-17-25(33)35(34)27-19-10-11-22(31)26(32)21(19)18-40-24-9-6-5-8-20(24)27/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3/t25-,27?/m1/s1
InChIKeyUYZURAFMNBQVNR-CSMDKSQMSA-N
MW614.55 g/mol
LogP3.47
Rot. Bonds7

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

(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 162711259) has the molecular formula C30H31F2N3O4Se and a molecular weight of 614.55 g/mol. Its IUPAC name is (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID162711259
Molecular FormulaC30H31F2N3O4Se
Molecular Weight614.55 g/mol
Exact Mass615.14
IUPAC Name(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H31F2N3O4Se/c1-2-3-4-7-15-39-29-23(36)12-13-34-28(29)30(37)33-14-16-38-17-25(33)35(34)27-19-10-11-22(31)26(32)21(19)18-40-24-9-6-5-8-20(24)27/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3/t25-,27?/m1/s1
InChIKeyUYZURAFMNBQVNR-CSMDKSQMSA-N
XLogP3.47
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-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

7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-ol;(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163772495
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate
CID 162711268
[(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-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 162711302
(3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163583385
(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[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;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[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;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158488049
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-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-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 162711275
(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-(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)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-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 138482195
(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464764

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 162711259) is (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-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-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCCCOc1c2n(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is UYZURAFMNBQVNR-CSMDKSQMSA-N. The full InChI is InChI=1S/C30H31F2N3O4Se/c1-2-3-4-7-15-39-29-23(36)12-13-34-28(29)30(37)33-14-16-38-17-25(33)35(34)27-19-10-11-22(31)26(32)21(19)18-40-24-9-6-5-8-20(24)27/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3/t25-,27?/m1/s1.
What are the key properties of (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 614.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162711259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).