4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione

C93H76F6N18O10S3 — CID 165022255

About 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione

4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione (PubChem CID 165022255) has the molecular formula C93H76F6N18O10S3 and a molecular weight of 1815.94 g/mol. Its IUPAC name is 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione.

Molecular Properties

• Compound Name: 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione
• PubChem CID: 165022255
• Molecular Formula: C93H76F6N18O10S3
• Molecular Weight: 1815.94 g/mol
• Exact Mass: 1814.51
• IUPAC Name: 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione
• SMILES: CCCCOc1c2n(ccc1=O)NC1c3cnnn3CCN1C2=O.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2c3cnnn3CCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2c3cnnn3CCN12.OC1c2ccccc2SCc2c1ccc(F)c2F
• InChI: InChI=1S/2C32H24F2N6O3S.C15H18N6O3.C14H10F2OS/c2*33-23-11-10-20-22(27(23)34)18-44-26-9-5-4-8-21(26)28(20)40-31-24-16-35-36-38(24)15-14-37(31)32(42)29-30(25(41)12-13-39(29)40)43-17-19-6-2-1-3-7-19;1-2-3-8-24-13-11(22)4-5-21-12(13)15(23)19-6-7-20-10(9-16-18-20)14(19)17-21;15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h2*1-13,16,28,31H,14-15,17-18H2;4-5,9,14,17H,2-3,6-8H2,1H3;1-6,14,17H,7H2/t28-,31+;28-,31-;;/m01../s1
• InChIKey: LIMZSNDHWUHVKY-RWZAPLKXSA-N
• XLogP: 13.58
• TPSA: 285.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.94
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione?

The IUPAC name of 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione (CID 165022255) is 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione.

What is the SMILES notation for 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione?

The canonical SMILES for 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione is CCCCOc1c2n(ccc1=O)NC1c3cnnn3CCN1C2=O.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2c3cnnn3CCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2c3cnnn3CCN12.OC1c2ccccc2SCc2c1ccc(F)c2F.

What is the InChIKey of 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione?

The InChIKey is LIMZSNDHWUHVKY-RWZAPLKXSA-N. The full InChI is InChI=1S/2C32H24F2N6O3S.C15H18N6O3.C14H10F2OS/c2*33-23-11-10-20-22(27(23)34)18-44-26-9-5-4-8-21(26)28(20)40-31-24-16-35-36-38(24)15-14-37(31)32(42)29-30(25(41)12-13-39(29)40)43-17-19-6-2-1-3-7-19;1-2-3-8-24-13-11(22)4-5-21-12(13)15(23)19-6-7-20-10(9-16-18-20)14(19)17-21;15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h2*1-13,16,28,31H,14-15,17-18H2;4-5,9,14,17H,2-3,6-8H2,1H3;1-6,14,17H,7H2/t28-,31+;28-,31-;;/m01../s1.

What are the key properties of 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione?

4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione has a molecular weight of 1815.94 g/mol, XLogP of 13.58, 12 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol;(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione;(10R)-9-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-phenylmethoxy-1,8,9,13,14,15-hexazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6,11,13-tetraene-2,5-dione is sourced from PubChem (CID 165022255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).