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

C21H21ClN2O3 — CID 155367418

IUPAC(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2O3/c22-17-10-9-16-8-7-15-4-1-2-5-18(15)24(19(16)14-17)20(25)11-13-23-12-3-6-21(26)27/h1-6,9-10,14,23H,7-8,11-13H2,(H,26,27)/b6-3+
InChIKeyPUNWVVOUVKJFFS-ZZXKWVIFSA-N
MW384.86 g/mol
LogP3.72
Rot. Bonds6

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

(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid (PubChem CID 155367418) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid
PubChem CID155367418
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2O3/c22-17-10-9-16-8-7-15-4-1-2-5-18(15)24(19(16)14-17)20(25)11-13-23-12-3-6-21(26)27/h1-6,9-10,14,23H,7-8,11-13H2,(H,26,27)/b6-3+
InChIKeyPUNWVVOUVKJFFS-ZZXKWVIFSA-N
XLogP3.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid (CID 155367418) is (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid is O=C(O)/C=C/CNCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid?
The InChIKey is PUNWVVOUVKJFFS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-17-10-9-16-8-7-15-4-1-2-5-18(15)24(19(16)14-17)20(25)11-13-23-12-3-6-21(26)27/h1-6,9-10,14,23H,7-8,11-13H2,(H,26,27)/b6-3+.
What are the key properties of (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid?
(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid has a molecular weight of 384.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid is sourced from PubChem (CID 155367418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).