(3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid

C29H29FN2O7 — CID 143931911

About (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid

(3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid (PubChem CID 143931911) has the molecular formula C29H29FN2O7 and a molecular weight of 536.56 g/mol. Its IUPAC name is (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 143931911
• Molecular Formula: C29H29FN2O7
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.20
• IUPAC Name: (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid
• SMILES: C=C/C(=C\C=C\F)CC1=C2/CN(C=C(C(=O)O)O2)C(=O)/C(C(=O)OCC)=C(/OCc2ccccc2)C(C)/N=C\1
• InChI: InChI=1S/C29H29FN2O7/c1-4-20(12-9-13-30)14-22-15-31-19(3)26(38-18-21-10-7-6-8-11-21)25(29(36)37-5-2)27(33)32-16-23(22)39-24(17-32)28(34)35/h4,6-13,15,17,19H,1,5,14,16,18H2,2-3H3,(H,34,35)/b13-9+,20-12+,23-22+,26-25-,31-15-
• InChIKey: WSVSTWZKODEXJO-QRLPSRQASA-N
• XLogP: 4.52
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid (CID 143931911) is (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid is C=C/C(=C\C=C\F)CC1=C2/CN(C=C(C(=O)O)O2)C(=O)/C(C(=O)OCC)=C(/OCc2ccccc2)C(C)/N=C\1.

What is the InChIKey of (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid?

The InChIKey is WSVSTWZKODEXJO-QRLPSRQASA-N. The full InChI is InChI=1S/C29H29FN2O7/c1-4-20(12-9-13-30)14-22-15-31-19(3)26(38-18-21-10-7-6-8-11-21)25(29(36)37-5-2)27(33)32-16-23(22)39-24(17-32)28(34)35/h4,6-13,15,17,19H,1,5,14,16,18H2,2-3H3,(H,34,35)/b13-9+,20-12+,23-22+,26-25-,31-15-.

What are the key properties of (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid?

(3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid has a molecular weight of 536.56 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,8E)-8-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-3-ethoxycarbonyl-5-methyl-2-oxo-4-phenylmethoxy-10-oxa-1,6-diazabicyclo[7.3.1]trideca-3,6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 143931911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).