1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea

C23H22N4O4 — CID 163047867

About 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea

1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea (PubChem CID 163047867) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
• PubChem CID: 163047867
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccco2)C1
• InChI: InChI=1S/C23H22N4O4/c28-21-18(25-23(30)24-17-5-2-1-3-6-17)8-9-19-16-11-15(13-27(19)21)12-26(14-16)22(29)20-7-4-10-31-20/h1-10,15-16H,11-14H2,(H2,24,25,30)/t15-,16-/m1/s1
• InChIKey: FLTFCGSSCFESSJ-HZPDHXFCSA-N
• XLogP: 3.34
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea (CID 163047867) is 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea.

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

The canonical SMILES for 1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccco2)C1.

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

The InChIKey is FLTFCGSSCFESSJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-21-18(25-23(30)24-17-5-2-1-3-6-17)8-9-19-16-11-15(13-27(19)21)12-26(14-16)22(29)20-7-4-10-31-20/h1-10,15-16H,11-14H2,(H2,24,25,30)/t15-,16-/m1/s1.

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

1-[(1R,9R)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea has a molecular weight of 418.45 g/mol, XLogP of 3.34, 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-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea is sourced from PubChem (CID 163047867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).