4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one

C11H15N3O2 — CID 80628400

IUPAC4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILESO=C1CN(c2ccc(CO)cn2)CCCN1
InChIInChI=1S/C11H15N3O2/c15-8-9-2-3-10(13-6-9)14-5-1-4-12-11(16)7-14/h2-3,6,15H,1,4-5,7-8H2,(H,12,16)
InChIKeyGJBBYMVOQILDQI-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.10
Rot. Bonds2

About 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one

4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 80628400) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID80628400
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one
SMILESO=C1CN(c2ccc(CO)cn2)CCCN1
InChIInChI=1S/C11H15N3O2/c15-8-9-2-3-10(13-6-9)14-5-1-4-12-11(16)7-14/h2-3,6,15H,1,4-5,7-8H2,(H,12,16)
InChIKeyGJBBYMVOQILDQI-UHFFFAOYSA-N
XLogP-0.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one (CID 80628400) is 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one is O=C1CN(c2ccc(CO)cn2)CCCN1.
What is the InChIKey of 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is GJBBYMVOQILDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-8-9-2-3-10(13-6-9)14-5-1-4-12-11(16)7-14/h2-3,6,15H,1,4-5,7-8H2,(H,12,16).
What are the key properties of 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one?
4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 221.26 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80628400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).