4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

C29H29FN4O4 — CID 3702103

About 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 3702103) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 3702103
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(F)cc1
• InChI: InChI=1S/C29H29FN4O4/c30-23-7-4-20(5-8-23)28(36)31-24-15-21(29(37)32-10-12-38-13-11-32)6-9-26(24)33-16-19-14-22(18-33)25-2-1-3-27(35)34(25)17-19/h1-9,15,19,22H,10-14,16-18H2,(H,31,36)
• InChIKey: MZRZSOIMAVLBPZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 3702103) is 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The InChIKey is MZRZSOIMAVLBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c30-23-7-4-20(5-8-23)28(36)31-24-15-21(29(37)32-10-12-38-13-11-32)6-9-26(24)33-16-19-14-22(18-33)25-2-1-3-27(35)34(25)17-19/h1-9,15,19,22H,10-14,16-18H2,(H,31,36).

What are the key properties of 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide has a molecular weight of 516.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is sourced from PubChem (CID 3702103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).