1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone

C26H28N2O3 — CID 70665379

IUPAC1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C26H28N2O3/c1-3-30-24-10-13-28-23(16-24)17-31-26-7-6-20(18(2)29)15-25(26)22-5-4-19-8-11-27-12-9-21(19)14-22/h4-7,10,13-16,27H,3,8-9,11-12,17H2,1-2H3
InChIKeyHFPHJFBAGWOOFH-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.62
Rot. Bonds7

About 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone

1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (PubChem CID 70665379) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
PubChem CID70665379
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C26H28N2O3/c1-3-30-24-10-13-28-23(16-24)17-31-26-7-6-20(18(2)29)15-25(26)22-5-4-19-8-11-27-12-9-21(19)14-22/h4-7,10,13-16,27H,3,8-9,11-12,17H2,1-2H3
InChIKeyHFPHJFBAGWOOFH-UHFFFAOYSA-N
XLogP4.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (CID 70665379) is 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The InChIKey is HFPHJFBAGWOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-3-30-24-10-13-28-23(16-24)17-31-26-7-6-20(18(2)29)15-25(26)22-5-4-19-8-11-27-12-9-21(19)14-22/h4-7,10,13-16,27H,3,8-9,11-12,17H2,1-2H3.
What are the key properties of 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone has a molecular weight of 416.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is sourced from PubChem (CID 70665379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).