[(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] [4-(methylideneamino)phenyl]methyl carbonate

C33H26F2N4O6S — CID 163721651

About [(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] [4-(methylideneamino)phenyl]methyl carbonate

[(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] [4-(methylideneamino)phenyl]methyl carbonate (PubChem CID 163721651) has the molecular formula C33H26F2N4O6S and a molecular weight of 644.66 g/mol. Its IUPAC name is [(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] [4-(methylideneamino)phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(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] [4-(methylideneamino)phenyl]methyl carbonate
• PubChem CID: 163721651
• Molecular Formula: C33H26F2N4O6S
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.15
• IUPAC Name: [(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] [4-(methylideneamino)phenyl]methyl carbonate
• SMILES: C=Nc1ccc(COC(=O)Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)cc1
• InChI: InChI=1S/C33H26F2N4O6S/c1-36-20-8-6-19(7-9-20)16-44-33(42)45-31-25(40)12-13-38-30(31)32(41)37-14-15-43-17-27(37)39(38)29-21-10-11-24(34)28(35)23(21)18-46-26-5-3-2-4-22(26)29/h2-13,27,29H,1,14-18H2/t27-,29+/m1/s1
• InChIKey: KSCICOIZRHNDFB-PXJZQJOASA-N
• XLogP: 5.32
• TPSA: 102.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] [4-(methylideneamino)phenyl]methyl carbonate?

The IUPAC name of [(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] [4-(methylideneamino)phenyl]methyl carbonate (CID 163721651) is [(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] [4-(methylideneamino)phenyl]methyl carbonate.

What is the SMILES notation for [(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] [4-(methylideneamino)phenyl]methyl carbonate?

The canonical SMILES for [(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] [4-(methylideneamino)phenyl]methyl carbonate is C=Nc1ccc(COC(=O)Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)cc1.

What is the InChIKey of [(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] [4-(methylideneamino)phenyl]methyl carbonate?

The InChIKey is KSCICOIZRHNDFB-PXJZQJOASA-N. The full InChI is InChI=1S/C33H26F2N4O6S/c1-36-20-8-6-19(7-9-20)16-44-33(42)45-31-25(40)12-13-38-30(31)32(41)37-14-15-43-17-27(37)39(38)29-21-10-11-24(34)28(35)23(21)18-46-26-5-3-2-4-22(26)29/h2-13,27,29H,1,14-18H2/t27-,29+/m1/s1.

What are the key properties of [(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] [4-(methylideneamino)phenyl]methyl carbonate?

[(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] [4-(methylideneamino)phenyl]methyl carbonate has a molecular weight of 644.66 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] [4-(methylideneamino)phenyl]methyl carbonate is sourced from PubChem (CID 163721651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).