N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid

C23H32F3N3O5 — CID 21108435

IUPACN-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCN1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3.C2HF3O2/c25-20(19-3-2-17-6-9-22-10-7-18(17)16-19)4-5-21(26)23-8-1-11-24-12-14-27-15-13-24;3-2(4,5)1(6)7/h2-3,16,22H,1,4-15H2,(H,23,26);(H,6,7)
InChIKeyIIYUSYMXJFHMLG-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.81
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid

N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 21108435) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID21108435
Molecular FormulaC23H32F3N3O5
Molecular Weight487.52 g/mol
Exact Mass487.23
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCN1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3.C2HF3O2/c25-20(19-3-2-17-6-9-22-10-7-18(17)16-19)4-5-21(26)23-8-1-11-24-12-14-27-15-13-24;3-2(4,5)1(6)7/h2-3,16,22H,1,4-15H2,(H,23,26);(H,6,7)
InChIKeyIIYUSYMXJFHMLG-UHFFFAOYSA-N
XLogP1.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
CID 51176726
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949
N-(3-morpholin-4-ylpropyl)-4-oxo-4-phenylbutanamide
CID 6734075
N-(2-morpholin-4-ylethyl)-4-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 110344803
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108451
4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
CID 21108353
4-oxo-4-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394229
N-(4-morpholin-4-ylbutyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 71051708
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108323
N-(3-piperazin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 119393716

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid (CID 21108435) is N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid is O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCCN1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIYUSYMXJFHMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.C2HF3O2/c25-20(19-3-2-17-6-9-22-10-7-18(17)16-19)4-5-21(26)23-8-1-11-24-12-14-27-15-13-24;3-2(4,5)1(6)7/h2-3,16,22H,1,4-15H2,(H,23,26);(H,6,7).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21108435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).