1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea

C25H23FN4O3 — CID 162982252

About 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea

1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea (PubChem CID 162982252) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea
• PubChem CID: 162982252
• Molecular Formula: C25H23FN4O3
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C25H23FN4O3/c26-19-8-6-17(7-9-19)24(32)29-13-16-12-18(15-29)23-21(10-11-22(31)30(23)14-16)28-25(33)27-20-4-2-1-3-5-20/h1-11,16,18H,12-15H2,(H2,27,28,33)/t16-,18-/m0/s1
• InChIKey: JLIUTDRAMZFRBD-WMZOPIPTSA-N
• XLogP: 3.89
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea?

The IUPAC name of 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea (CID 162982252) is 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea.

What is the SMILES notation for 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea?

The canonical SMILES for 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3ccc(F)cc3)C1)C2.

What is the InChIKey of 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea?

The InChIKey is JLIUTDRAMZFRBD-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-19-8-6-17(7-9-19)24(32)29-13-16-12-18(15-29)23-21(10-11-22(31)30(23)14-16)28-25(33)27-20-4-2-1-3-5-20/h1-11,16,18H,12-15H2,(H2,27,28,33)/t16-,18-/m0/s1.

What are the key properties of 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea?

1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea has a molecular weight of 446.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea is sourced from PubChem (CID 162982252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).