2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C29H33N3O4 — CID 45185034

IUPAC2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOC(C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-34-28(23-6-3-2-4-7-23)29(33)32-16-17-35-27-10-9-22(18-24(27)21-32)20-31-14-11-25(12-15-31)36-26-8-5-13-30-19-26/h2-10,13,18-19,25,28H,11-12,14-17,20-21H2,1H3
InChIKeyIVXFURZMQHBKIR-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.23
Rot. Bonds7

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

2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 45185034) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID45185034
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOC(C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-34-28(23-6-3-2-4-7-23)29(33)32-16-17-35-27-10-9-22(18-24(27)21-32)20-31-14-11-25(12-15-31)36-26-8-5-13-30-19-26/h2-10,13,18-19,25,28H,11-12,14-17,20-21H2,1H3
InChIKeyIVXFURZMQHBKIR-UHFFFAOYSA-N
XLogP4.23
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 45185034) is 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is COC(C(=O)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1)c1ccccc1.
What is the InChIKey of 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is IVXFURZMQHBKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-34-28(23-6-3-2-4-7-23)29(33)32-16-17-35-27-10-9-22(18-24(27)21-32)20-31-14-11-25(12-15-31)36-26-8-5-13-30-19-26/h2-10,13,18-19,25,28H,11-12,14-17,20-21H2,1H3.
What are the key properties of 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 45185034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).