3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide

C8H11N3O2 — CID 67663827

IUPAC3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide
SMILESNC(=O)CC(O)C1=CN=CNC=C1
InChIInChI=1S/C8H11N3O2/c9-8(13)3-7(12)6-1-2-10-5-11-4-6/h1-2,4-5,7,12H,3H2,(H2,9,13)(H,10,11)
InChIKeyNYVGFEMQBAJJBV-UHFFFAOYSA-N
MW181.20 g/mol
LogP-0.75
Rot. Bonds3

About 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide

3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide (PubChem CID 67663827) has the molecular formula C8H11N3O2 and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide.

Molecular Properties

Compound Name3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide
PubChem CID67663827
Molecular FormulaC8H11N3O2
Molecular Weight181.20 g/mol
Exact Mass181.09
IUPAC Name3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide
SMILESNC(=O)CC(O)C1=CN=CNC=C1
InChIInChI=1S/C8H11N3O2/c9-8(13)3-7(12)6-1-2-10-5-11-4-6/h1-2,4-5,7,12H,3H2,(H2,9,13)(H,10,11)
InChIKeyNYVGFEMQBAJJBV-UHFFFAOYSA-N
XLogP-0.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide?
The IUPAC name of 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide (CID 67663827) is 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide.
What is the SMILES notation for 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide?
The canonical SMILES for 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide is NC(=O)CC(O)C1=CN=CNC=C1.
What is the InChIKey of 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide?
The InChIKey is NYVGFEMQBAJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-8(13)3-7(12)6-1-2-10-5-11-4-6/h1-2,4-5,7,12H,3H2,(H2,9,13)(H,10,11).
What are the key properties of 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide?
3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide has a molecular weight of 181.20 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,3-diazepin-5-yl)-3-hydroxypropanamide is sourced from PubChem (CID 67663827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).