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

C24H30FN5O2 — CID 9424598

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

1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea (PubChem CID 9424598) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea
• PubChem CID: 9424598
• Molecular Formula: C24H30FN5O2
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.24
• IUPAC Name: 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea
• SMILES: CN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(F)c4)ccc(=O)n2C3)CC1
• InChI: InChI=1S/C24H30FN5O2/c1-28-9-7-20(8-10-28)29-13-16-11-17(15-29)23-21(5-6-22(31)30(23)14-16)27-24(32)26-19-4-2-3-18(25)12-19/h2-6,12,16-17,20H,7-11,13-15H2,1H3,(H2,26,27,32)/t16-,17+/m0/s1
• InChIKey: HMDHQMHDXYELJC-DLBZAZTESA-N
• XLogP: 3.14
• TPSA: 69.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea (CID 9424598) is 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea.

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

The canonical SMILES for 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea is CN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(F)c4)ccc(=O)n2C3)CC1.

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

The InChIKey is HMDHQMHDXYELJC-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-28-9-7-20(8-10-28)29-13-16-11-17(15-29)23-21(5-6-22(31)30(23)14-16)27-24(32)26-19-4-2-3-18(25)12-19/h2-6,12,16-17,20H,7-11,13-15H2,1H3,(H2,26,27,32)/t16-,17+/m0/s1.

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

1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea has a molecular weight of 439.54 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea is sourced from PubChem (CID 9424598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).