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

C25H22F2N4O3 — CID 162877779

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

1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea (PubChem CID 162877779) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea
• PubChem CID: 162877779
• Molecular Formula: C25H22F2N4O3
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.17
• IUPAC Name: 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C25H22F2N4O3/c26-18-6-4-16(5-7-18)23(32)30-12-15-10-17(14-30)22-9-8-21(24(33)31(22)13-15)29-25(34)28-20-3-1-2-19(27)11-20/h1-9,11,15,17H,10,12-14H2,(H2,28,29,34)/t15-,17-/m1/s1
• InChIKey: PBMTZZJTJKBCCC-NVXWUHKLSA-N
• XLogP: 4.03
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea (CID 162877779) is 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1.

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

The InChIKey is PBMTZZJTJKBCCC-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c26-18-6-4-16(5-7-18)23(32)30-12-15-10-17(14-30)22-9-8-21(24(33)31(22)13-15)29-25(34)28-20-3-1-2-19(27)11-20/h1-9,11,15,17H,10,12-14H2,(H2,28,29,34)/t15-,17-/m1/s1.

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

1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea has a molecular weight of 464.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9R)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 162877779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).