1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one

C26H32ClN3O2 — CID 57403267

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H32ClN3O2/c1-20(31)29-13-10-21-4-5-23(19-22(21)11-14-29)26(32)3-2-12-28-15-17-30(18-16-28)25-8-6-24(27)7-9-25/h4-9,19H,2-3,10-18H2,1H3
InChIKeyGREJAOWRCXFATJ-UHFFFAOYSA-N
MW454.01 g/mol
LogP4.07
Rot. Bonds6

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 57403267) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
PubChem CID57403267
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H32ClN3O2/c1-20(31)29-13-10-21-4-5-23(19-22(21)11-14-29)26(32)3-2-12-28-15-17-30(18-16-28)25-8-6-24(27)7-9-25/h4-9,19H,2-3,10-18H2,1H3
InChIKeyGREJAOWRCXFATJ-UHFFFAOYSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.07
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-(4-chlorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one (CID 57403267) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-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-(4-chlorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is GREJAOWRCXFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-20(31)29-13-10-21-4-5-23(19-22(21)11-14-29)26(32)3-2-12-28-15-17-30(18-16-28)25-8-6-24(27)7-9-25/h4-9,19H,2-3,10-18H2,1H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 454.01 g/mol, XLogP of 4.07, 6 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-(4-chlorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 57403267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).