N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C27H29N3O2 — CID 3768750

About N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 3768750) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 3768750
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: O=C(Nc1ccc2n(c1=O)CC1CC2CN(CCCc2ccccc2)C1)c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c31-26(22-11-5-2-6-12-22)28-24-13-14-25-23-16-21(18-30(25)27(24)32)17-29(19-23)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-14,21,23H,7,10,15-19H2,(H,28,31)
• InChIKey: ZBTXRVXPISVZKU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 3768750) is N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is O=C(Nc1ccc2n(c1=O)CC1CC2CN(CCCc2ccccc2)C1)c1ccccc1.

What is the InChIKey of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is ZBTXRVXPISVZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-26(22-11-5-2-6-12-22)28-24-13-14-25-23-16-21(18-30(25)27(24)32)17-29(19-23)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-14,21,23H,7,10,15-19H2,(H,28,31).

What are the key properties of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 3768750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).