methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate

C33H37F2N3O9S — CID 134319041

About methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate

methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate (PubChem CID 134319041) has the molecular formula C33H37F2N3O9S and a molecular weight of 689.73 g/mol. Its IUPAC name is methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate
• PubChem CID: 134319041
• Molecular Formula: C33H37F2N3O9S
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.22
• IUPAC Name: methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate
• SMILES: CC/C(F)=C(/F)C1=C(Cc2cc(=O)c(OCOC(=O)OCC(C)(C)C(=O)OC)c3n2N[C@@H]2COCCN2C3=O)Cc2ccccc2SC1
• InChI: InChI=1S/C33H37F2N3O9S/c1-5-23(34)27(35)22-16-48-25-9-7-6-8-19(25)12-20(22)13-21-14-24(39)29(28-30(40)37-10-11-44-15-26(37)36-38(21)28)46-18-47-32(42)45-17-33(2,3)31(41)43-4/h6-9,14,26,36H,5,10-13,15-18H2,1-4H3/b27-23-/t26-/m0/s1
• InChIKey: FFZFIQKVBGAAJZ-OKAHBUAWSA-N
• XLogP: 4.64
• TPSA: 134.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate (CID 134319041) is methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate is CC/C(F)=C(/F)C1=C(Cc2cc(=O)c(OCOC(=O)OCC(C)(C)C(=O)OC)c3n2N[C@@H]2COCCN2C3=O)Cc2ccccc2SC1.

What is the InChIKey of methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate?

The InChIKey is FFZFIQKVBGAAJZ-OKAHBUAWSA-N. The full InChI is InChI=1S/C33H37F2N3O9S/c1-5-23(34)27(35)22-16-48-25-9-7-6-8-19(25)12-20(22)13-21-14-24(39)29(28-30(40)37-10-11-44-15-26(37)36-38(21)28)46-18-47-32(42)45-17-33(2,3)31(41)43-4/h6-9,14,26,36H,5,10-13,15-18H2,1-4H3/b27-23-/t26-/m0/s1.

What are the key properties of methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate?

methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate has a molecular weight of 689.73 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3R)-14-[[3-[(Z)-1,2-difluorobut-1-enyl]-2,5-dihydro-1-benzothiepin-4-yl]methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethoxycarbonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 134319041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).