(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C12H16BrN3O2 — CID 55141157

IUPAC(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cnc2N)CCCO1
InChIInChI=1S/C12H16BrN3O2/c1-8-7-16(3-2-4-18-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3,(H2,14,15)
InChIKeyWFXWBWFXBQSGTK-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.68
Rot. Bonds1

About (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 55141157) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID55141157
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cnc2N)CCCO1
InChIInChI=1S/C12H16BrN3O2/c1-8-7-16(3-2-4-18-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3,(H2,14,15)
InChIKeyWFXWBWFXBQSGTK-UHFFFAOYSA-N
XLogP1.68
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 55141157) is (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc(Br)cnc2N)CCCO1.
What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is WFXWBWFXBQSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8-7-16(3-2-4-18-8)12(17)10-5-9(13)6-15-11(10)14/h5-6,8H,2-4,7H2,1H3,(H2,14,15).
What are the key properties of (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 314.18 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 55141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).