1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone

C17H18N2O — CID 83118609

IUPAC1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CCCc3ccccc3C2)cn1
InChIInChI=1S/C17H18N2O/c1-13(20)17-9-8-16(11-18-17)19-10-4-7-14-5-2-3-6-15(14)12-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyTXTDMWUCFDZFTR-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.24
Rot. Bonds2

About 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone

1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone (PubChem CID 83118609) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone
PubChem CID83118609
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2CCCc3ccccc3C2)cn1
InChIInChI=1S/C17H18N2O/c1-13(20)17-9-8-16(11-18-17)19-10-4-7-14-5-2-3-6-15(14)12-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyTXTDMWUCFDZFTR-UHFFFAOYSA-N
XLogP3.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone (CID 83118609) is 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone is CC(=O)c1ccc(N2CCCc3ccccc3C2)cn1.
What is the InChIKey of 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone?
The InChIKey is TXTDMWUCFDZFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13(20)17-9-8-16(11-18-17)19-10-4-7-14-5-2-3-6-15(14)12-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3.
What are the key properties of 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone?
1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 83118609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).