4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

C31H35F2N3O — CID 69494973

IUPAC4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C31H35F2N3O/c32-28-9-5-24(6-10-28)31(25-7-11-29(33)12-8-25)36-20-18-35(19-21-36)17-1-2-30(37)27-4-3-23-13-15-34-16-14-26(23)22-27/h3-12,22,31,34H,1-2,13-21H2
InChIKeyADTOSRSEYHPCOH-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.02
Rot. Bonds8

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

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 69494973) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID69494973
Molecular FormulaC31H35F2N3O
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C31H35F2N3O/c32-28-9-5-24(6-10-28)31(25-7-11-29(33)12-8-25)36-20-18-35(19-21-36)17-1-2-30(37)27-4-3-23-13-15-34-16-14-26(23)22-27/h3-12,22,31,34H,1-2,13-21H2
InChIKeyADTOSRSEYHPCOH-UHFFFAOYSA-N
XLogP5.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91080921
4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91601260
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-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47522140
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435
4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
(1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 10256028
1-naphthalen-2-yl-5-piperazin-1-ylpentan-1-one
CID 59200501
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 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) is 4-[4-[bis(4-fluorophenyl)methyl]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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is ADTOSRSEYHPCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O/c32-28-9-5-24(6-10-28)31(25-7-11-29(33)12-8-25)36-20-18-35(19-21-36)17-1-2-30(37)27-4-3-23-13-15-34-16-14-26(23)22-27/h3-12,22,31,34H,1-2,13-21H2.
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 503.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 69494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).