(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C50H60F2N6O6 — CID 54661426

About (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661426) has the molecular formula C50H60F2N6O6 and a molecular weight of 879.06 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54661426
• Molecular Formula: C50H60F2N6O6
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.45
• IUPAC Name: (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• SMILES: C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC
• InChI: InChI=1S/2C25H30FN3O3/c2*1-3-5-17-8-11-20-23-22(24(31)27-13-16-6-9-18(26)10-7-16)19(15-30)21(28(23)12-4-2)14-29(20)25(17)32/h2*3,5-11,19,21-23,30H,4,12-15H2,1-2H3,(H,27,31)/b5-3+;5-3-/t2*19-,21-,22+,23+/m00/s1
• InChIKey: GGIDMMYQUXUKCO-XCCFBOGYSA-N
• XLogP: 5.42
• TPSA: 149.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The IUPAC name of (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661426) is (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC.

What is the InChIKey of (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The InChIKey is GGIDMMYQUXUKCO-XCCFBOGYSA-N. The full InChI is InChI=1S/2C25H30FN3O3/c2*1-3-5-17-8-11-20-23-22(24(31)27-13-16-6-9-18(26)10-7-16)19(15-30)21(28(23)12-4-2)14-29(20)25(17)32/h2*3,5-11,19,21-23,30H,4,12-15H2,1-2H3,(H,27,31)/b5-3+;5-3-/t2*19-,21-,22+,23+/m00/s1.

What are the key properties of (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 879.06 g/mol, XLogP of 5.42, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).