1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one

C25H30ClFN2O3 — CID 10411961

IUPAC1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
SMILESNc1c(Cl)cc(C(=O)CCC2CCN(CCCc3ccc(F)cc3)CC2)c2c1OCCO2
InChIInChI=1S/C25H30ClFN2O3/c26-21-16-20(24-25(23(21)28)32-15-14-31-24)22(30)8-5-18-9-12-29(13-10-18)11-1-2-17-3-6-19(27)7-4-17/h3-4,6-7,16,18H,1-2,5,8-15,28H2
InChIKeyITBCWWKGCXKGAW-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.14
Rot. Bonds8

About 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one

1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one (PubChem CID 10411961) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
PubChem CID10411961
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Name1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
SMILESNc1c(Cl)cc(C(=O)CCC2CCN(CCCc3ccc(F)cc3)CC2)c2c1OCCO2
InChIInChI=1S/C25H30ClFN2O3/c26-21-16-20(24-25(23(21)28)32-15-14-31-24)22(30)8-5-18-9-12-29(13-10-18)11-1-2-17-3-6-19(27)7-4-17/h3-4,6-7,16,18H,1-2,5,8-15,28H2
InChIKeyITBCWWKGCXKGAW-UHFFFAOYSA-N
XLogP5.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one (CID 10411961) is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one is Nc1c(Cl)cc(C(=O)CCC2CCN(CCCc3ccc(F)cc3)CC2)c2c1OCCO2.
What is the InChIKey of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one?
The InChIKey is ITBCWWKGCXKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c26-21-16-20(24-25(23(21)28)32-15-14-31-24)22(30)8-5-18-9-12-29(13-10-18)11-1-2-17-3-6-19(27)7-4-17/h3-4,6-7,16,18H,1-2,5,8-15,28H2.
What are the key properties of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one?
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one has a molecular weight of 460.98 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 10411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).