3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide

C26H28FN3O2 — CID 29208958

IUPAC3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
SMILESO=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCc1ccncc1
InChIInChI=1S/C26H28FN3O2/c27-23-9-3-2-8-22(23)25-19-30(18-21-7-1-4-10-24(21)32-25)17-13-26(31)29-14-5-6-20-11-15-28-16-12-20/h1-4,7-12,15-16,25H,5-6,13-14,17-19H2,(H,29,31)/t25-/m1/s1
InChIKeyMBEJAVWIJMWJNE-RUZDIDTESA-N
MW433.53 g/mol
LogP4.30
Rot. Bonds8

About 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide

3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide (PubChem CID 29208958) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
PubChem CID29208958
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
SMILESO=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCc1ccncc1
InChIInChI=1S/C26H28FN3O2/c27-23-9-3-2-8-22(23)25-19-30(18-21-7-1-4-10-24(21)32-25)17-13-26(31)29-14-5-6-20-11-15-28-16-12-20/h1-4,7-12,15-16,25H,5-6,13-14,17-19H2,(H,29,31)/t25-/m1/s1
InChIKeyMBEJAVWIJMWJNE-RUZDIDTESA-N
XLogP4.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948
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
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 45243505
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 118754171
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 26349733
2-(2-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463507
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-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 28634478
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45231812

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide?
The IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide (CID 29208958) is 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide is O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCc1ccncc1.
What is the InChIKey of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide?
The InChIKey is MBEJAVWIJMWJNE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-23-9-3-2-8-22(23)25-19-30(18-21-7-1-4-10-24(21)32-25)17-13-26(31)29-14-5-6-20-11-15-28-16-12-20/h1-4,7-12,15-16,25H,5-6,13-14,17-19H2,(H,29,31)/t25-/m1/s1.
What are the key properties of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide?
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide has a molecular weight of 433.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide is sourced from PubChem (CID 29208958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).