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

C22H25FN2O2 — CID 110211041

IUPACN-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCC(C(=O)NCCCc1cccc(F)c1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C22H25FN2O2/c1-16(22(27)24-14-6-8-17-7-4-11-19(23)15-17)25-20-12-3-2-9-18(20)10-5-13-21(25)26/h2-4,7,9,11-12,15-16H,5-6,8,10,13-14H2,1H3,(H,24,27)
InChIKeyCQLKSIABWHALCC-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.63
Rot. Bonds6

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

N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 110211041) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID110211041
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC NameN-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCC(C(=O)NCCCc1cccc(F)c1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C22H25FN2O2/c1-16(22(27)24-14-6-8-17-7-4-11-19(23)15-17)25-20-12-3-2-9-18(20)10-5-13-21(25)26/h2-4,7,9,11-12,15-16H,5-6,8,10,13-14H2,1H3,(H,24,27)
InChIKeyCQLKSIABWHALCC-UHFFFAOYSA-N
XLogP3.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.63
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

N-[(3-fluorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 50758149
(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831171
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831120
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 31737906
(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831115
(2R)-N-(3-ethoxypropyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92886750
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831102
N-[2-(3-fluorophenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 108901276
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831135
(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92742616

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 110211041) is N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is CC(C(=O)NCCCc1cccc(F)c1)N1C(=O)CCCc2ccccc21.
What is the InChIKey of N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is CQLKSIABWHALCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-16(22(27)24-14-6-8-17-7-4-11-19(23)15-17)25-20-12-3-2-9-18(20)10-5-13-21(25)26/h2-4,7,9,11-12,15-16H,5-6,8,10,13-14H2,1H3,(H,24,27).
What are the key properties of N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 368.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 110211041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).