1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea

C25H30FN5O3 — CID 163069152

About 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea

1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea (PubChem CID 163069152) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea
• PubChem CID: 163069152
• Molecular Formula: C25H30FN5O3
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.23
• IUPAC Name: 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea
• SMILES: CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(F)c4)ccc(=O)n2C3)CC1
• InChI: InChI=1S/C25H30FN5O3/c1-16(32)29-9-7-21(8-10-29)30-13-17-11-18(15-30)24-22(5-6-23(33)31(24)14-17)28-25(34)27-20-4-2-3-19(26)12-20/h2-6,12,17-18,21H,7-11,13-15H2,1H3,(H2,27,28,34)/t17-,18-/m1/s1
• InChIKey: QWBZVNHJLZKKGG-QZTJIDSGSA-N
• XLogP: 3.06
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea (CID 163069152) is 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea is CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(F)c4)ccc(=O)n2C3)CC1.

What is the InChIKey of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea?

The InChIKey is QWBZVNHJLZKKGG-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-16(32)29-9-7-21(8-10-29)30-13-17-11-18(15-30)24-22(5-6-23(33)31(24)14-17)28-25(34)27-20-4-2-3-19(26)12-20/h2-6,12,17-18,21H,7-11,13-15H2,1H3,(H2,27,28,34)/t17-,18-/m1/s1.

What are the key properties of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea?

1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea has a molecular weight of 467.55 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 163069152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).