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

C25H26N2O2 — CID 70665059

IUPAC1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C25H26N2O2/c1-17-7-12-27-23(13-17)16-29-25-6-5-20(18(2)28)15-24(25)22-4-3-19-8-10-26-11-9-21(19)14-22/h3-7,12-15,26H,8-11,16H2,1-2H3
InChIKeyWKOPXQDBHIAXLC-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.53
Rot. Bonds5

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

1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (PubChem CID 70665059) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
PubChem CID70665059
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C25H26N2O2/c1-17-7-12-27-23(13-17)16-29-25-6-5-20(18(2)28)15-24(25)22-4-3-19-8-10-26-11-9-21(19)14-22/h3-7,12-15,26H,8-11,16H2,1-2H3
InChIKeyWKOPXQDBHIAXLC-UHFFFAOYSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (CID 70665059) is 1-[4-[(4-methyl-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-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is CC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The InChIKey is WKOPXQDBHIAXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-17-7-12-27-23(13-17)16-29-25-6-5-20(18(2)28)15-24(25)22-4-3-19-8-10-26-11-9-21(19)14-22/h3-7,12-15,26H,8-11,16H2,1-2H3.
What are the key properties of 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is sourced from PubChem (CID 70665059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).