(1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one

C17H15ClN4O — CID 66576899

IUPAC(1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1N(c2cnccc2C2CC2)[C@@H]2C[C@@H]2N1c1ccnc(Cl)c1
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/t13-,14+/m0/s1
InChIKeyZOISWEGQAUQFGF-UONOGXRCSA-N
MW326.79 g/mol
LogP3.59
Rot. Bonds3

About (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one

(1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one (PubChem CID 66576899) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
PubChem CID66576899
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
SMILESO=C1N(c2cnccc2C2CC2)[C@@H]2C[C@@H]2N1c1ccnc(Cl)c1
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/t13-,14+/m0/s1
InChIKeyZOISWEGQAUQFGF-UONOGXRCSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one (CID 66576899) is (1S,5R)-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 (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one is O=C1N(c2cnccc2C2CC2)[C@@H]2C[C@@H]2N1c1ccnc(Cl)c1.
What is the InChIKey of (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
The InChIKey is ZOISWEGQAUQFGF-UONOGXRCSA-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/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one?
(1S,5R)-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 (1S,5R)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 66576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).