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

C60H64F4N6O9Se2 — CID 163772495

About 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

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 (PubChem CID 163772495) has the molecular formula C60H64F4N6O9Se2 and a molecular weight of 1247.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163772495
• Molecular Formula: C60H64F4N6O9Se2
• Molecular Weight: 1247.12 g/mol
• Exact Mass: 1248.30
• IUPAC Name: 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
• SMILES: CCCCCCOc1c2n(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.CCCCCCOc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O.OC1c2ccccc2[Se]Cc2c1ccc(F)c2F
• InChI: InChI=1S/C30H31F2N3O4Se.C16H23N3O4.C14H10F2OSe/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;1-2-3-4-5-9-23-15-12(20)6-7-19-14(15)16(21)18-8-10-22-11-13(18)17-19;15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3;6-7,13,17H,2-5,8-11H2,1H3;1-6,14,17H,7H2/t25-,27?;13-;/m10./s1
• InChIKey: MHQFDSWGARTZCJ-ABCFHEGTSA-N
• XLogP: 6.52
• TPSA: 157.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.12
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCOc1c2n(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.CCCCCCOc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O.OC1c2ccccc2[Se]Cc2c1ccc(F)c2F.

What is the InChIKey of 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?

The InChIKey is MHQFDSWGARTZCJ-ABCFHEGTSA-N. The full InChI is InChI=1S/C30H31F2N3O4Se.C16H23N3O4.C14H10F2OSe/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;1-2-3-4-5-9-23-15-12(20)6-7-19-14(15)16(21)18-8-10-22-11-13(18)17-19;15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3;6-7,13,17H,2-5,8-11H2,1H3;1-6,14,17H,7H2/t25-,27?;13-;/m10./s1.

What are the key properties of 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?

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 has a molecular weight of 1247.12 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163772495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).