1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one

C27H35N3O2 — CID 57403281

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCN(Cc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C27H35N3O2/c1-22(31)30-14-11-24-9-10-26(20-25(24)12-15-30)27(32)8-5-13-28-16-18-29(19-17-28)21-23-6-3-2-4-7-23/h2-4,6-7,9-10,20H,5,8,11-19,21H2,1H3
InChIKeyVQTCAOXIAPFHHQ-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.41
Rot. Bonds7

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one (PubChem CID 57403281) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one
PubChem CID57403281
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCN(Cc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C27H35N3O2/c1-22(31)30-14-11-24-9-10-26(20-25(24)12-15-30)27(32)8-5-13-28-16-18-29(19-17-28)21-23-6-3-2-4-7-23/h2-4,6-7,9-10,20H,5,8,11-19,21H2,1H3
InChIKeyVQTCAOXIAPFHHQ-UHFFFAOYSA-N
XLogP3.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one (CID 57403281) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(Cc4ccccc4)CC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one?
The InChIKey is VQTCAOXIAPFHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-22(31)30-14-11-24-9-10-26(20-25(24)12-15-30)27(32)8-5-13-28-16-18-29(19-17-28)21-23-6-3-2-4-7-23/h2-4,6-7,9-10,20H,5,8,11-19,21H2,1H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one has a molecular weight of 433.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 57403281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).