1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one

C17H23ClN2O — CID 71202932

IUPAC1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCNCC3
InChIInChI=1S/C17H23ClN2O/c1-11(2)17(21)20-9-3-4-13-10-12-5-7-19-8-6-14(12)15(18)16(13)20/h10-11,19H,3-9H2,1-2H3
InChIKeyKOXFUXKUQOCSTL-UHFFFAOYSA-N
MW306.84 g/mol
LogP2.96
Rot. Bonds1

About 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one

1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one (PubChem CID 71202932) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
PubChem CID71202932
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCNCC3
InChIInChI=1S/C17H23ClN2O/c1-11(2)17(21)20-9-3-4-13-10-12-5-7-19-8-6-14(12)15(18)16(13)20/h10-11,19H,3-9H2,1-2H3
InChIKeyKOXFUXKUQOCSTL-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one (CID 71202932) is 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCNCC3.
What is the InChIKey of 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one?
The InChIKey is KOXFUXKUQOCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11(2)17(21)20-9-3-4-13-10-12-5-7-19-8-6-14(12)15(18)16(13)20/h10-11,19H,3-9H2,1-2H3.
What are the key properties of 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one?
1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one has a molecular weight of 306.84 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 71202932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).