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

C26H25FN4O4 — CID 162808828

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

1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(2-methoxyphenyl)urea (PubChem CID 162808828) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 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-(2-methoxyphenyl)urea.

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-(2-methoxyphenyl)urea
• PubChem CID: 162808828
• Molecular Formula: C26H25FN4O4
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• 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-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C26H25FN4O4/c1-35-22-5-3-2-4-20(22)28-26(34)29-21-10-11-23(32)31-14-16-12-18(24(21)31)15-30(13-16)25(33)17-6-8-19(27)9-7-17/h2-11,16,18H,12-15H2,1H3,(H2,28,29,34)/t16-,18-/m0/s1
• InChIKey: GFTCTOSINORRMA-WMZOPIPTSA-N
• XLogP: 3.90
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methoxyphenyl)urea?

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-(2-methoxyphenyl)urea (CID 162808828) is 1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(2-methoxyphenyl)urea.

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-(2-methoxyphenyl)urea?

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-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)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-(2-methoxyphenyl)urea?

The InChIKey is GFTCTOSINORRMA-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-35-22-5-3-2-4-20(22)28-26(34)29-21-10-11-23(32)31-14-16-12-18(24(21)31)15-30(13-16)25(33)17-6-8-19(27)9-7-17/h2-11,16,18H,12-15H2,1H3,(H2,28,29,34)/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-(2-methoxyphenyl)urea?

1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 476.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyphenyl)urea is sourced from PubChem (CID 162808828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).