1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C24H30N4O4 — CID 11886479

About 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 11886479) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 11886479
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCOCC2)C1
• InChI: InChI=1S/C24H30N4O4/c1-31-22-5-3-2-4-19(22)25-24(30)26-20-6-7-21-17-12-16(14-28(21)23(20)29)13-27(15-17)18-8-10-32-11-9-18/h2-7,16-18H,8-15H2,1H3,(H2,25,26,30)/t16-,17+/m0/s1
• InChIKey: BLLLXNQNEWVDSJ-DLBZAZTESA-N
• XLogP: 3.10
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 11886479) is 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCOCC2)C1.

What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is BLLLXNQNEWVDSJ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30N4O4/c1-31-22-5-3-2-4-19(22)25-24(30)26-20-6-7-21-17-12-16(14-28(21)23(20)29)13-27(15-17)18-8-10-32-11-9-18/h2-7,16-18H,8-15H2,1H3,(H2,25,26,30)/t16-,17+/m0/s1.

What are the key properties of 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 438.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 11886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).