2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one

C17H15ClN4O — CID 77147195

IUPAC2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1N(c2ccnc(Cl)c2)C2CC2N1c1cnccc1C1CC1
InChIInChI=1S/C17H15ClN4O/c18-16-7-11(3-6-20-16)21-13-8-14(13)22(17(21)23)15-9-19-5-4-12(15)10-1-2-10/h3-7,9-10,13-14H,1-2,8H2
InChIKeyZOISWEGQAUQFGF-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.59
Rot. Bonds3

About 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one

2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one (PubChem CID 77147195) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
PubChem CID77147195
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1N(c2ccnc(Cl)c2)C2CC2N1c1cnccc1C1CC1
InChIInChI=1S/C17H15ClN4O/c18-16-7-11(3-6-20-16)21-13-8-14(13)22(17(21)23)15-9-19-5-4-12(15)10-1-2-10/h3-7,9-10,13-14H,1-2,8H2
InChIKeyZOISWEGQAUQFGF-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-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 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one (CID 77147195) is 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one is O=C1N(c2ccnc(Cl)c2)C2CC2N1c1cnccc1C1CC1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The InChIKey is ZOISWEGQAUQFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-16-7-11(3-6-20-16)21-13-8-14(13)22(17(21)23)15-9-19-5-4-12(15)10-1-2-10/h3-7,9-10,13-14H,1-2,8H2.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one has a molecular weight of 326.79 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 77147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).