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

C26H28N2O2 — CID 70665412

IUPAC1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCCc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C26H28N2O2/c1-3-19-8-13-28-24(14-19)17-30-26-7-6-21(18(2)29)16-25(26)23-5-4-20-9-11-27-12-10-22(20)15-23/h4-8,13-16,27H,3,9-12,17H2,1-2H3
InChIKeyLYMYUDCINDYGMQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.78
Rot. Bonds6

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

1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (PubChem CID 70665412) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
PubChem CID70665412
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCCc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C26H28N2O2/c1-3-19-8-13-28-24(14-19)17-30-26-7-6-21(18(2)29)16-25(26)23-5-4-20-9-11-27-12-10-22(20)15-23/h4-8,13-16,27H,3,9-12,17H2,1-2H3
InChIKeyLYMYUDCINDYGMQ-UHFFFAOYSA-N
XLogP4.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (CID 70665412) is 1-[4-[(4-ethyl-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-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is CCc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The InChIKey is LYMYUDCINDYGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-19-8-13-28-24(14-19)17-30-26-7-6-21(18(2)29)16-25(26)23-5-4-20-9-11-27-12-10-22(20)15-23/h4-8,13-16,27H,3,9-12,17H2,1-2H3.
What are the key properties of 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone has a molecular weight of 400.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is sourced from PubChem (CID 70665412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).