N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide

C31H30ClN5O3 — CID 90368669

About N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide

N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide (PubChem CID 90368669) has the molecular formula C31H30ClN5O3 and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide
• PubChem CID: 90368669
• Molecular Formula: C31H30ClN5O3
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide
• SMILES: CCNC(=O)C[C@@H]1C=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3ccccc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C31H30ClN5O3/c1-3-33-29(38)18-23-17-26(21-9-11-24(32)12-10-21)27-19-25(13-14-28(27)37-20(2)35-36-30(23)37)40-16-15-34-31(39)22-7-5-4-6-8-22/h4-14,17,19,23H,3,15-16,18H2,1-2H3,(H,33,38)(H,34,39)/t23-/m0/s1
• InChIKey: JKLMJTHLECLYQG-QHCPKHFHSA-N
• XLogP: 5.09
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide?

The IUPAC name of N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide (CID 90368669) is N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide?

The canonical SMILES for N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide is CCNC(=O)C[C@@H]1C=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3ccccc3)ccc2-n2c(C)nnc21.

What is the InChIKey of N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide?

The InChIKey is JKLMJTHLECLYQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-3-33-29(38)18-23-17-26(21-9-11-24(32)12-10-21)27-19-25(13-14-28(27)37-20(2)35-36-30(23)37)40-16-15-34-31(39)22-7-5-4-6-8-22/h4-14,17,19,23H,3,15-16,18H2,1-2H3,(H,33,38)(H,34,39)/t23-/m0/s1.

What are the key properties of N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide?

N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide has a molecular weight of 556.07 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide is sourced from PubChem (CID 90368669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).