N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide

C24H31N3O2 — CID 175641807

About N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide

N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide (PubChem CID 175641807) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
• PubChem CID: 175641807
• Molecular Formula: C24H31N3O2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.24
• IUPAC Name: N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
• SMILES: CCNC(=O)c1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)cc1
• InChI: InChI=1S/C24H31N3O2/c1-4-25-24(29)19-7-5-18(6-8-19)20-10-22-21-9-17(14-27(22)23(28)11-20)13-26(15-21)12-16(2)3/h5-8,10-11,16-17,21H,4,9,12-15H2,1-3H3,(H,25,29)/t17-,21+/m0/s1
• InChIKey: CNWUKOCXOSXZEY-LAUBAEHRSA-N
• XLogP: 3.34
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?

The IUPAC name of N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide (CID 175641807) is N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide.

What is the SMILES notation for N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?

The canonical SMILES for N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide is CCNC(=O)c1ccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)cc1.

What is the InChIKey of N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?

The InChIKey is CNWUKOCXOSXZEY-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-25-24(29)19-7-5-18(6-8-19)20-10-22-21-9-17(14-27(22)23(28)11-20)13-26(15-21)12-16(2)3/h5-8,10-11,16-17,21H,4,9,12-15H2,1-3H3,(H,25,29)/t17-,21+/m0/s1.

What are the key properties of N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?

N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide is sourced from PubChem (CID 175641807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).