2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide

C23H25FN4O2 — CID 118753948

IUPAC2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCCCn1ccnc1
InChIInChI=1S/C23H25FN4O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)30-22)16-23(29)26-10-5-12-27-13-11-25-17-27/h1-4,6-9,11,13,17,22H,5,10,12,14-16H2,(H,26,29)
InChIKeySANIMGNWVROYMJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 118753948) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID118753948
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCCCn1ccnc1
InChIInChI=1S/C23H25FN4O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)30-22)16-23(29)26-10-5-12-27-13-11-25-17-27/h1-4,6-9,11,13,17,22H,5,10,12,14-16H2,(H,26,29)
InChIKeySANIMGNWVROYMJ-UHFFFAOYSA-N
XLogP3.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 45173345
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide
CID 45167336
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 45198333
2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 45172311
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 100885574
(2R)-N-[2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 51901186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 118753948) is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide is O=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCCCn1ccnc1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is SANIMGNWVROYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)30-22)16-23(29)26-10-5-12-27-13-11-25-17-27/h1-4,6-9,11,13,17,22H,5,10,12,14-16H2,(H,26,29).
What are the key properties of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 118753948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).