methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate

C33H29FN4O5 — CID 3344776

About methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate

methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate (PubChem CID 3344776) has the molecular formula C33H29FN4O5 and a molecular weight of 580.62 g/mol. Its IUPAC name is methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate
• PubChem CID: 3344776
• Molecular Formula: C33H29FN4O5
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.21
• IUPAC Name: methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C33H29FN4O5/c1-43-33(42)25-5-2-3-6-26(25)35-32(41)22-11-14-29(27(16-22)36-31(40)21-9-12-24(34)13-10-21)37-17-20-15-23(19-37)28-7-4-8-30(39)38(28)18-20/h2-14,16,20,23H,15,17-19H2,1H3,(H,35,41)(H,36,40)
• InChIKey: YMOZIIBHYBZJLO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate?

The IUPAC name of methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate (CID 3344776) is methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate?

The canonical SMILES for methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1.

What is the InChIKey of methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate?

The InChIKey is YMOZIIBHYBZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O5/c1-43-33(42)25-5-2-3-6-26(25)35-32(41)22-11-14-29(27(16-22)36-31(40)21-9-12-24(34)13-10-21)37-17-20-15-23(19-37)28-7-4-8-30(39)38(28)18-20/h2-14,16,20,23H,15,17-19H2,1H3,(H,35,41)(H,36,40).

What are the key properties of methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate?

methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate has a molecular weight of 580.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 3344776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).