3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one

C14H21N3O — CID 71045366

IUPAC3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NC2=C(CCC=C2)CCN1C1CCNCC1
InChIInChI=1S/C14H21N3O/c18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h2,4,12,15H,1,3,5-10H2,(H,16,18)
InChIKeyZURPQPVRLNDKFT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.76
Rot. Bonds1

About 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one

3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one (PubChem CID 71045366) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one
PubChem CID71045366
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NC2=C(CCC=C2)CCN1C1CCNCC1
InChIInChI=1S/C14H21N3O/c18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h2,4,12,15H,1,3,5-10H2,(H,16,18)
InChIKeyZURPQPVRLNDKFT-UHFFFAOYSA-N
XLogP1.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one (CID 71045366) is 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one is O=C1NC2=C(CCC=C2)CCN1C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is ZURPQPVRLNDKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h2,4,12,15H,1,3,5-10H2,(H,16,18).
What are the key properties of 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one?
3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-4,5,6,7-tetrahydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 71045366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).