1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one

C21H27N3O2 — CID 167962160

IUPAC1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N1CCCc2occc2C1
InChIInChI=1S/C21H27N3O2/c1-17(24-10-5-8-20-18(16-24)9-15-26-20)21(25)23-13-11-22(12-14-23)19-6-3-2-4-7-19/h2-4,6-7,9,15,17H,5,8,10-14,16H2,1H3
InChIKeyWXEDLKNIJVBGKQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.77
Rot. Bonds3

About 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one

1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one (PubChem CID 167962160) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
PubChem CID167962160
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N1CCCc2occc2C1
InChIInChI=1S/C21H27N3O2/c1-17(24-10-5-8-20-18(16-24)9-15-26-20)21(25)23-13-11-22(12-14-23)19-6-3-2-4-7-19/h2-4,6-7,9,15,17H,5,8,10-14,16H2,1H3
InChIKeyWXEDLKNIJVBGKQ-UHFFFAOYSA-N
XLogP2.77
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one with MolForge

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Related Compounds

(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
(2R)-2-(4-acetylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9276559
2-methyl-1-[4-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 46571664
(2R)-2-(2,3-dihydroindol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9432303
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-methylfuran-2-carboxylate
CID 25340897
2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68738267
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248828
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
CID 96574547
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867
1-(2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4818334
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one (CID 167962160) is 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one is CC(C(=O)N1CCN(c2ccccc2)CC1)N1CCCc2occc2C1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
The InChIKey is WXEDLKNIJVBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17(24-10-5-8-20-18(16-24)9-15-26-20)21(25)23-13-11-22(12-14-23)19-6-3-2-4-7-19/h2-4,6-7,9,15,17H,5,8,10-14,16H2,1H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one?
1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 167962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).