N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

C21H23FN2O2 — CID 100831161

IUPACN-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2ccccc21)NCCCc1ccccc1F
InChIInChI=1S/C21H23FN2O2/c22-18-11-3-1-7-16(18)10-6-14-23-20(25)15-24-19-12-4-2-8-17(19)9-5-13-21(24)26/h1-4,7-8,11-12H,5-6,9-10,13-15H2,(H,23,25)
InChIKeyIKSHSCDIZBUFIN-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.24
Rot. Bonds6

About N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 100831161) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID100831161
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC NameN-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2ccccc21)NCCCc1ccccc1F
InChIInChI=1S/C21H23FN2O2/c22-18-11-3-1-7-16(18)10-6-14-23-20(25)15-24-19-12-4-2-8-17(19)9-5-13-21(24)26/h1-4,7-8,11-12H,5-6,9-10,13-15H2,(H,23,25)
InChIKeyIKSHSCDIZBUFIN-UHFFFAOYSA-N
XLogP3.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 50758027
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-prop-2-enylacetamide
CID 100831100
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 100831133
5-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119235203
N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056
3-(2-fluorophenyl)-N-[2-(2-oxo-3H-indol-1-yl)ethyl]propanamide
CID 110730068
N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276082
N-[(1R,2R)-2-methylcyclopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 95702472
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
CID 143402050
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-butylacetamide
CID 61485959
N-(5-chloro-2-methylphenyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276054

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 100831161) is N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is O=C(CN1C(=O)CCCc2ccccc21)NCCCc1ccccc1F.
What is the InChIKey of N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is IKSHSCDIZBUFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-11-3-1-7-16(18)10-6-14-23-20(25)15-24-19-12-4-2-8-17(19)9-5-13-21(24)26/h1-4,7-8,11-12H,5-6,9-10,13-15H2,(H,23,25).
What are the key properties of N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 354.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 100831161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).