3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one

C28H30FN3O2 — CID 45243505

IUPAC3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCCCC1c1cccnc1
InChIInChI=1S/C28H30FN3O2/c29-24-11-3-2-10-23(24)27-20-31(19-22-8-1-4-13-26(22)34-27)17-14-28(33)32-16-6-5-12-25(32)21-9-7-15-30-18-21/h1-4,7-11,13,15,18,25,27H,5-6,12,14,16-17,19-20H2
InChIKeyWSNTXTHLXWKACR-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.30
Rot. Bonds5

About 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one

3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one (PubChem CID 45243505) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
PubChem CID45243505
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCCCC1c1cccnc1
InChIInChI=1S/C28H30FN3O2/c29-24-11-3-2-10-23(24)27-20-31(19-22-8-1-4-13-26(22)34-27)17-14-28(33)32-16-6-5-12-25(32)21-9-7-15-30-18-21/h1-4,7-11,13,15,18,25,27H,5-6,12,14,16-17,19-20H2
InChIKeyWSNTXTHLXWKACR-UHFFFAOYSA-N
XLogP5.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 26346952
2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 100885574
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]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 45172311
3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
CID 26333878
3-(oxazinan-2-yl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 47000546
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
(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
2-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-3H-isoindol-1-one
CID 162873418
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
2-[6-oxo-6-(2-pyridin-3-ylpiperidin-1-yl)hexyl]-3H-isoindol-1-one
CID 163091613

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 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) is 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one is O=C(CCN1Cc2ccccc2OC(c2ccccc2F)C1)N1CCCCC1c1cccnc1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one?
The InChIKey is WSNTXTHLXWKACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-24-11-3-2-10-23(24)27-20-31(19-22-8-1-4-13-26(22)34-27)17-14-28(33)32-16-6-5-12-25(32)21-9-7-15-30-18-21/h1-4,7-11,13,15,18,25,27H,5-6,12,14,16-17,19-20H2.
What are the key properties of 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one?
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one has a molecular weight of 459.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 45243505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).