4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine

C28H32FN3O — CID 10718209

IUPAC4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(N2CCN(CCCC3CN(Cc4ccccc4)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2
InChIKeyUHIKBLAHVMJFRO-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.20
Rot. Bonds7

About 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine

4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 10718209) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID10718209
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(N2CCN(CCCC3CN(Cc4ccccc4)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2
InChIKeyUHIKBLAHVMJFRO-UHFFFAOYSA-N
XLogP5.20
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine (CID 10718209) is 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine is Fc1ccc(N2CCN(CCCC3CN(Cc4ccccc4)c4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UHIKBLAHVMJFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2.
What are the key properties of 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine?
4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 445.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 10718209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).