(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C24H21FN3O3PS2 — CID 164944080

About (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 164944080) has the molecular formula C24H21FN3O3PS2 and a molecular weight of 513.56 g/mol. Its IUPAC name is (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 164944080
• Molecular Formula: C24H21FN3O3PS2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.07
• IUPAC Name: (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(OP)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2CSCCN12
• InChI: InChI=1S/C24H21FN3O3PS2/c25-17-6-3-5-14-16(17)12-34-19-7-2-1-4-15(19)21(14)28-20-13-33-11-10-26(20)24(30)22-23(31-32)18(29)8-9-27(22)28/h1-9,20-21H,10-13,32H2/t20-,21+/m1/s1
• InChIKey: BYPVZGXUNISIBY-RTWAWAEBSA-N
• XLogP: 4.02
• TPSA: 54.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 164944080) is (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(OP)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c(F)cccc32)[C@@H]2CSCCN12.

What is the InChIKey of (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is BYPVZGXUNISIBY-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H21FN3O3PS2/c25-17-6-3-5-14-16(17)12-34-19-7-2-1-4-15(19)21(14)28-20-13-33-11-10-26(20)24(30)22-23(31-32)18(29)8-9-27(22)28/h1-9,20-21H,10-13,32H2/t20-,21+/m1/s1.

What are the key properties of (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 513.56 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phosphanyloxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 164944080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).