N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine

C26H30FN3O3 — CID 12018762

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine
SMILESFc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C26H30FN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChIKeyLXFFIMKFWKBJDA-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.48
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine (PubChem CID 12018762) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine
PubChem CID12018762
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine
SMILESFc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIInChI=1S/C26H30FN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChIKeyLXFFIMKFWKBJDA-UHFFFAOYSA-N
XLogP5.48
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine (CID 12018762) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine is Fc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine?
The InChIKey is LXFFIMKFWKBJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine has a molecular weight of 451.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 12018762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).