6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide

C18H18BrN3O3 — CID 55814280

IUPAC6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C18H18BrN3O3/c19-13-4-3-5-14(10-13)25-16-8-7-12(11-21-16)17(23)22-15-6-1-2-9-20-18(15)24/h3-5,7-8,10-11,15H,1-2,6,9H2,(H,20,24)(H,22,23)
InChIKeyYSPGJSIUHFUNIB-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.03
Rot. Bonds4

About 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide

6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide (PubChem CID 55814280) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
PubChem CID55814280
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C18H18BrN3O3/c19-13-4-3-5-14(10-13)25-16-8-7-12(11-21-16)17(23)22-15-6-1-2-9-20-18(15)24/h3-5,7-8,10-11,15H,1-2,6,9H2,(H,20,24)(H,22,23)
InChIKeyYSPGJSIUHFUNIB-UHFFFAOYSA-N
XLogP3.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide (CID 55814280) is 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide is O=C(NC1CCCCNC1=O)c1ccc(Oc2cccc(Br)c2)nc1.
What is the InChIKey of 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
The InChIKey is YSPGJSIUHFUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-13-4-3-5-14(10-13)25-16-8-7-12(11-21-16)17(23)22-15-6-1-2-9-20-18(15)24/h3-5,7-8,10-11,15H,1-2,6,9H2,(H,20,24)(H,22,23).
What are the key properties of 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide?
6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 55814280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).