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

C24H26FN3O4 — CID 54663390

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

(1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663390) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54663390
• Molecular Formula: C24H26FN3O4
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.19
• IUPAC Name: (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-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)NCC)[C@@H]2N1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H26FN3O4/c1-3-5-14-8-11-18-21-20(22(30)26-4-2)17(13-29)19(12-27(18)23(14)31)28(21)24(32)15-6-9-16(25)10-7-15/h3,5-11,17,19-21,29H,4,12-13H2,1-2H3,(H,26,30)/b5-3+/t17-,19-,20+,21+/m0/s1
• InChIKey: JZDKCRKFJNKTNL-NMNLIVGESA-N
• XLogP: 1.96
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663390) is (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-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-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-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)NCC)[C@@H]2N1C(=O)c1ccc(F)cc1.

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

The InChIKey is JZDKCRKFJNKTNL-NMNLIVGESA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-3-5-14-8-11-18-21-20(22(30)26-4-2)17(13-29)19(12-27(18)23(14)31)28(21)24(32)15-6-9-16(25)10-7-15/h3,5-11,17,19-21,29H,4,12-13H2,1-2H3,(H,26,30)/b5-3+/t17-,19-,20+,21+/m0/s1.

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

(1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).