(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H25N3O2 — CID 124726082

IUPAC(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCN1CCN([C@H]2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H25N3O2/c1-22-13-12-19-8-10-20(11-9-19)16-7-6-14-4-2-3-5-15(14)18-17(16)21/h2-5,16H,6-13H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyBPYLABJFZXDKOY-INIZCTEOSA-N
MW303.41 g/mol
LogP1.20
Rot. Bonds4

About (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 124726082) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID124726082
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCN1CCN([C@H]2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H25N3O2/c1-22-13-12-19-8-10-20(11-9-19)16-7-6-14-4-2-3-5-15(14)18-17(16)21/h2-5,16H,6-13H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyBPYLABJFZXDKOY-INIZCTEOSA-N
XLogP1.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 124726082) is (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COCCN1CCN([C@H]2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BPYLABJFZXDKOY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-22-13-12-19-8-10-20(11-9-19)16-7-6-14-4-2-3-5-15(14)18-17(16)21/h2-5,16H,6-13H2,1H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 303.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 124726082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).