4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

C24H32N4O — CID 91080921

IUPAC4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(Cc2ccncc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C24H32N4O/c29-24(23-4-3-21-7-11-26-12-8-22(21)18-23)2-1-13-27-14-16-28(17-15-27)19-20-5-9-25-10-6-20/h3-6,9-10,18,26H,1-2,7-8,11-17,19H2
InChIKeyPALUVOVJOWIWJJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.55
Rot. Bonds7

About 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 91080921) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID91080921
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(Cc2ccncc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C24H32N4O/c29-24(23-4-3-21-7-11-26-12-8-22(21)18-23)2-1-13-27-14-16-28(17-15-27)19-20-5-9-25-10-6-20/h3-6,9-10,18,26H,1-2,7-8,11-17,19H2
InChIKeyPALUVOVJOWIWJJ-UHFFFAOYSA-N
XLogP2.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91601260
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 69494973
actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
CID 158669538
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 18620784
N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108455
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (CID 91080921) is 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCN1CCN(Cc2ccncc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is PALUVOVJOWIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c29-24(23-4-3-21-7-11-26-12-8-22(21)18-23)2-1-13-27-14-16-28(17-15-27)19-20-5-9-25-10-6-20/h3-6,9-10,18,26H,1-2,7-8,11-17,19H2.
What are the key properties of 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 392.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 91080921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).