2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen

C41H48FN7O4S — CID 156798497

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen (PubChem CID 156798497) has the molecular formula C41H48FN7O4S and a molecular weight of 753.94 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen
• PubChem CID: 156798497
• Molecular Formula: C41H48FN7O4S
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.35
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen
• SMILES: C/C=C/C1CCN(CC(=O)N2CCC(OC3=CC=C(c4cc(F)c5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ncn6c4CCC6)C5)C4CC34)CC2)CC1.[H][H]
• InChI: InChI=1S/C41H46FN7O4S.H2/c1-2-4-25-8-14-46(15-9-25)23-36(50)47-16-10-27(11-17-47)53-35-7-6-28(29-21-30(29)35)26-19-31-32(33(42)20-26)22-49(40(31)52)38(39(51)45-41-43-12-18-54-41)37-34-5-3-13-48(34)24-44-37;/h2,4,6-7,12,18-20,24-25,27,29-30,38H,3,5,8-11,13-17,21-23H2,1H3,(H,43,45,51);1H/b4-2+
• InChIKey: GKZUHLLZZGYJTI-VEELZWTKSA-N
• XLogP: 6.22
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen (CID 156798497) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen is C/C=C/C1CCN(CC(=O)N2CCC(OC3=CC=C(c4cc(F)c5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ncn6c4CCC6)C5)C4CC34)CC2)CC1.[H][H].

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen?

The InChIKey is GKZUHLLZZGYJTI-VEELZWTKSA-N. The full InChI is InChI=1S/C41H46FN7O4S.H2/c1-2-4-25-8-14-46(15-9-25)23-36(50)47-16-10-27(11-17-47)53-35-7-6-28(29-21-30(29)35)26-19-31-32(33(42)20-26)22-49(40(31)52)38(39(51)45-41-43-12-18-54-41)37-34-5-3-13-48(34)24-44-37;/h2,4,6-7,12,18-20,24-25,27,29-30,38H,3,5,8-11,13-17,21-23H2,1H3,(H,43,45,51);1H/b4-2+;.

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen has a molecular weight of 753.94 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[5-[1-[2-[4-[(E)-prop-1-enyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxy-2-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen is sourced from PubChem (CID 156798497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).