[(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate

C29H30FN3O8S — CID 134318267

About [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate

[(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 134318267) has the molecular formula C29H30FN3O8S and a molecular weight of 599.64 g/mol. Its IUPAC name is [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

• Compound Name: [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate
• PubChem CID: 134318267
• Molecular Formula: C29H30FN3O8S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.17
• IUPAC Name: [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate
• SMILES: COCCOC(=O)OCOc1c2n(c(-c3cc(F)cc4c3CC3=C(C=CCC3)SC4)cc1=O)N[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C29H30FN3O8S/c1-37-8-9-39-29(36)41-16-40-27-23(34)13-22(33-26(27)28(35)32-6-7-38-14-25(32)31-33)21-12-19(30)10-18-15-42-24-5-3-2-4-17(24)11-20(18)21/h3,5,10,12-13,25,31H,2,4,6-9,11,14-16H2,1H3/t25-/m0/s1
• InChIKey: PXCDJDOTKOMFSQ-VWLOTQADSA-N
• XLogP: 3.54
• TPSA: 117.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate?

The IUPAC name of [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate (CID 134318267) is [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate.

What is the SMILES notation for [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate?

The canonical SMILES for [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOc1c2n(c(-c3cc(F)cc4c3CC3=C(C=CCC3)SC4)cc1=O)N[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate?

The InChIKey is PXCDJDOTKOMFSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN3O8S/c1-37-8-9-39-29(36)41-16-40-27-23(34)13-22(33-26(27)28(35)32-6-7-38-14-25(32)31-33)21-12-19(30)10-18-15-42-24-5-3-2-4-17(24)11-20(18)21/h3,5,10,12-13,25,31H,2,4,6-9,11,14-16H2,1H3/t25-/m0/s1.

What are the key properties of [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate?

[(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 599.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-14-(8-fluoro-1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 134318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).