1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H29N3O5 — CID 42340800

IUPAC1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C28H29N3O5/c32-28(21-4-6-26-27(15-21)35-19-34-26)31-12-13-33-25-5-3-20(14-22(25)18-31)17-30-10-7-23(8-11-30)36-24-2-1-9-29-16-24/h1-6,9,14-16,23H,7-8,10-13,17-19H2
InChIKeyVLRCDYYFNZRHLF-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.89
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42340800) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42340800
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C28H29N3O5/c32-28(21-4-6-26-27(15-21)35-19-34-26)31-12-13-33-25-5-3-20(14-22(25)18-31)17-30-10-7-23(8-11-30)36-24-2-1-9-29-16-24/h1-6,9,14-16,23H,7-8,10-13,17-19H2
InChIKeyVLRCDYYFNZRHLF-UHFFFAOYSA-N
XLogP3.89
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42340800) is 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is VLRCDYYFNZRHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c32-28(21-4-6-26-27(15-21)35-19-34-26)31-12-13-33-25-5-3-20(14-22(25)18-31)17-30-10-7-23(8-11-30)36-24-2-1-9-29-16-24/h1-6,9,14-16,23H,7-8,10-13,17-19H2.
What are the key properties of 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 487.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42340800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).