butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide

C26H33ClFN3O5 — CID 66707429

About butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide

butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide (PubChem CID 66707429) has the molecular formula C26H33ClFN3O5 and a molecular weight of 522.02 g/mol. Its IUPAC name is butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
• PubChem CID: 66707429
• Molecular Formula: C26H33ClFN3O5
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.21
• IUPAC Name: butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
• SMILES: CCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.O=C(O)CCC(=O)O
• InChI: InChI=1S/C22H27ClFN3O.C4H6O4/c1-3-14(2)27-22(28)18-6-4-15(12-20(18)24)13-26-21-17-9-11-25-10-8-16(17)5-7-19(21)23;5-3(6)1-2-4(7)8/h4-7,12,14,25-26H,3,8-11,13H2,1-2H3,(H,27,28);1-2H2,(H,5,6)(H,7,8)
• InChIKey: WMJGZXDMBLGRTI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide?

The IUPAC name of butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide (CID 66707429) is butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide.

What is the SMILES notation for butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide?

The canonical SMILES for butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide is CCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide?

The InChIKey is WMJGZXDMBLGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O.C4H6O4/c1-3-14(2)27-22(28)18-6-4-15(12-20(18)24)13-26-21-17-9-11-25-10-8-16(17)5-7-19(21)23;5-3(6)1-2-4(7)8/h4-7,12,14,25-26H,3,8-11,13H2,1-2H3,(H,27,28);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide?

butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide has a molecular weight of 522.02 g/mol, XLogP of 4.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide is sourced from PubChem (CID 66707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).