3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine

C33H34F2N2O2 — CID 10530202

IUPAC3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
SMILESFc1ccc(C(OCCNCCCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2
InChIKeyLQTLMKWBTKXASX-UHFFFAOYSA-N
MW528.64 g/mol
LogP6.91
Rot. Bonds12

About 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine

3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine (PubChem CID 10530202) has the molecular formula C33H34F2N2O2 and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
PubChem CID10530202
Molecular FormulaC33H34F2N2O2
Molecular Weight528.64 g/mol
Exact Mass528.26
IUPAC Name3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
SMILESFc1ccc(C(OCCNCCCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2
InChIKeyLQTLMKWBTKXASX-UHFFFAOYSA-N
XLogP6.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine?
The IUPAC name of 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine (CID 10530202) is 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine?
The canonical SMILES for 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine is Fc1ccc(C(OCCNCCCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine?
The InChIKey is LQTLMKWBTKXASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2.
What are the key properties of 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine?
3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine has a molecular weight of 528.64 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine is sourced from PubChem (CID 10530202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).