3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one

C28H31N3O3 — CID 26333878

IUPAC3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C28H31N3O3/c32-28(31-17-12-24(13-18-31)33-25-10-6-15-29-19-25)14-16-30-20-23-9-4-5-11-26(23)34-27(21-30)22-7-2-1-3-8-22/h1-11,15,19,24,27H,12-14,16-18,20-21H2/t27-/m0/s1
InChIKeyJHYUOGPPEJVBJY-MHZLTWQESA-N
MW457.57 g/mol
LogP4.48
Rot. Bonds6

About 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one

3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one (PubChem CID 26333878) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
PubChem CID26333878
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C28H31N3O3/c32-28(31-17-12-24(13-18-31)33-25-10-6-15-29-19-25)14-16-30-20-23-9-4-5-11-26(23)34-27(21-30)22-7-2-1-3-8-22/h1-11,15,19,24,27H,12-14,16-18,20-21H2/t27-/m0/s1
InChIKeyJHYUOGPPEJVBJY-MHZLTWQESA-N
XLogP4.48
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

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CID 45224468
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CID 26346952
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CID 30852484
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
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 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) is 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one is O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1.
What is the InChIKey of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is JHYUOGPPEJVBJY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O3/c32-28(31-17-12-24(13-18-31)33-25-10-6-15-29-19-25)14-16-30-20-23-9-4-5-11-26(23)34-27(21-30)22-7-2-1-3-8-22/h1-11,15,19,24,27H,12-14,16-18,20-21H2/t27-/m0/s1.
What are the key properties of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one?
3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 457.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 26333878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).