1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone

C24H24N2O2 — CID 70665386

IUPAC1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C24H24N2O2/c1-17(27)19-7-8-24(28-16-22-4-2-3-11-26-22)23(15-19)21-6-5-18-9-12-25-13-10-20(18)14-21/h2-8,11,14-15,25H,9-10,12-13,16H2,1H3
InChIKeySMCVDPXIAQLLPB-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone

1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (PubChem CID 70665386) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
PubChem CID70665386
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C24H24N2O2/c1-17(27)19-7-8-24(28-16-22-4-2-3-11-26-22)23(15-19)21-6-5-18-9-12-25-13-10-20(18)14-21/h2-8,11,14-15,25H,9-10,12-13,16H2,1H3
InChIKeySMCVDPXIAQLLPB-UHFFFAOYSA-N
XLogP4.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone (CID 70665386) is 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
The InChIKey is SMCVDPXIAQLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-17(27)19-7-8-24(28-16-22-4-2-3-11-26-22)23(15-19)21-6-5-18-9-12-25-13-10-20(18)14-21/h2-8,11,14-15,25H,9-10,12-13,16H2,1H3.
What are the key properties of 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone?
1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone is sourced from PubChem (CID 70665386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).