1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane

C17H27FN2O — CID 65202311

IUPAC1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
SMILESCCCC(C)COc1ccc(N2CCCNCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-5-14(2)13-21-15-6-7-17(16(18)12-15)20-10-4-8-19-9-11-20/h6-7,12,14,19H,3-5,8-11,13H2,1-2H3
InChIKeyAVALIICJWFUSFP-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane

1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane (PubChem CID 65202311) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
PubChem CID65202311
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
SMILESCCCC(C)COc1ccc(N2CCCNCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-3-5-14(2)13-21-15-6-7-17(16(18)12-15)20-10-4-8-19-9-11-20/h6-7,12,14,19H,3-5,8-11,13H2,1-2H3
InChIKeyAVALIICJWFUSFP-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane (CID 65202311) is 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane is CCCC(C)COc1ccc(N2CCCNCC2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane?
The InChIKey is AVALIICJWFUSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-3-5-14(2)13-21-15-6-7-17(16(18)12-15)20-10-4-8-19-9-11-20/h6-7,12,14,19H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane?
1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane has a molecular weight of 294.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 65202311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).