N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

C18H19BrN4O2 — CID 51688826

About N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (PubChem CID 51688826) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
• PubChem CID: 51688826
• Molecular Formula: C18H19BrN4O2
• Molecular Weight: 403.28 g/mol
• Exact Mass: 402.07
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
• SMILES: O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1
• InChI: InChI=1S/C18H19BrN4O2/c19-14-4-5-16(20-7-14)21-17(24)11-22-8-12-6-13(10-22)15-2-1-3-18(25)23(15)9-12/h1-5,7,12-13H,6,8-11H2,(H,20,21,24)/t12-,13+/m0/s1
• InChIKey: DGZSWQJKPAGCRJ-QWHCGFSZSA-N
• XLogP: 2.06
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.28
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (CID 51688826) is N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?

The InChIKey is DGZSWQJKPAGCRJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c19-14-4-5-16(20-7-14)21-17(24)11-22-8-12-6-13(10-22)15-2-1-3-18(25)23(15)9-12/h1-5,7,12-13H,6,8-11H2,(H,20,21,24)/t12-,13+/m0/s1.

What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?

N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide has a molecular weight of 403.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is sourced from PubChem (CID 51688826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).