(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid

C23H27ClN2O3 — CID 155367461

About (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid

(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid (PubChem CID 155367461) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid
• PubChem CID: 155367461
• Molecular Formula: C23H27ClN2O3
• Molecular Weight: 414.93 g/mol
• Exact Mass: 414.17
• IUPAC Name: (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid
• SMILES: O=C(O)/C=C/CNCCCCN1c2ccc(CO)cc2CCc2ccc(Cl)cc21
• InChI: InChI=1S/C23H27ClN2O3/c24-20-9-8-18-6-7-19-14-17(16-27)5-10-21(19)26(22(18)15-20)13-2-1-11-25-12-3-4-23(28)29/h3-5,8-10,14-15,25,27H,1-2,6-7,11-13,16H2,(H,28,29)/b4-3+
• InChIKey: MDCJPAMNNYRXSW-ONEGZZNKSA-N
• XLogP: 4.08
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.93
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid?

The IUPAC name of (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid (CID 155367461) is (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid.

What is the SMILES notation for (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid?

The canonical SMILES for (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid is O=C(O)/C=C/CNCCCCN1c2ccc(CO)cc2CCc2ccc(Cl)cc21.

What is the InChIKey of (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid?

The InChIKey is MDCJPAMNNYRXSW-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-20-9-8-18-6-7-19-14-17(16-27)5-10-21(19)26(22(18)15-20)13-2-1-11-25-12-3-4-23(28)29/h3-5,8-10,14-15,25,27H,1-2,6-7,11-13,16H2,(H,28,29)/b4-3+.

What are the key properties of (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid?

(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid has a molecular weight of 414.93 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid is sourced from PubChem (CID 155367461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).