(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid

C27H23BrN4O3 — CID 98169031

About (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid

(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid (PubChem CID 98169031) has the molecular formula C27H23BrN4O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
• PubChem CID: 98169031
• Molecular Formula: C27H23BrN4O3
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.10
• IUPAC Name: (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
• SMILES: O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
• InChI: InChI=1S/C27H23BrN4O3/c28-17-9-10-18-20(16-29-22(18)15-17)25(27(33)34)31-11-13-32(14-12-31)26-19-5-1-3-7-23(19)35-24-8-4-2-6-21(24)30-26/h1-10,15-16,25,29H,11-14H2,(H,33,34)/t25-/m1/s1
• InChIKey: WEOXQOFJGWZODR-RUZDIDTESA-N
• XLogP: 5.56
• TPSA: 81.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?

The IUPAC name of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid (CID 98169031) is (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid.

What is the SMILES notation for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?

The canonical SMILES for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.

What is the InChIKey of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?

The InChIKey is WEOXQOFJGWZODR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23BrN4O3/c28-17-9-10-18-20(16-29-22(18)15-17)25(27(33)34)31-11-13-32(14-12-31)26-19-5-1-3-7-23(19)35-24-8-4-2-6-21(24)30-26/h1-10,15-16,25,29H,11-14H2,(H,33,34)/t25-/m1/s1.

What are the key properties of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?

(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 531.41 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 98169031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).