4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one

C12H17N3O2 — CID 112738891

IUPAC4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one
SMILESNCc1ncccc1CN1CCOCCC1=O
InChIInChI=1S/C12H17N3O2/c13-8-11-10(2-1-4-14-11)9-15-5-7-17-6-3-12(15)16/h1-2,4H,3,5-9,13H2
InChIKeyKCNOPEPZSIXQQR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.29
Rot. Bonds3

About 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one

4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one (PubChem CID 112738891) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one
PubChem CID112738891
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one
SMILESNCc1ncccc1CN1CCOCCC1=O
InChIInChI=1S/C12H17N3O2/c13-8-11-10(2-1-4-14-11)9-15-5-7-17-6-3-12(15)16/h1-2,4H,3,5-9,13H2
InChIKeyKCNOPEPZSIXQQR-UHFFFAOYSA-N
XLogP0.29
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one (CID 112738891) is 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one is NCc1ncccc1CN1CCOCCC1=O.
What is the InChIKey of 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one?
The InChIKey is KCNOPEPZSIXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-8-11-10(2-1-4-14-11)9-15-5-7-17-6-3-12(15)16/h1-2,4H,3,5-9,13H2.
What are the key properties of 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one?
4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one has a molecular weight of 235.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3-pyridinyl]methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 112738891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).