3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide

C21H17ClN4O2 — CID 175735519

IUPAC3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide
SMILESN#Cc1nccc(C(N)=O)c1C1CC2(CC(c3nc4cc(Cl)ccc4o3)C2)C1
InChIInChI=1S/C21H17ClN4O2/c22-13-1-2-17-15(5-13)26-20(28-17)12-8-21(9-12)6-11(7-21)18-14(19(24)27)3-4-25-16(18)10-23/h1-5,11-12H,6-9H2,(H2,24,27)
InChIKeyKILANJSHHMILAR-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.29
Rot. Bonds3

About 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide

3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide (PubChem CID 175735519) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide
PubChem CID175735519
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide
SMILESN#Cc1nccc(C(N)=O)c1C1CC2(CC(c3nc4cc(Cl)ccc4o3)C2)C1
InChIInChI=1S/C21H17ClN4O2/c22-13-1-2-17-15(5-13)26-20(28-17)12-8-21(9-12)6-11(7-21)18-14(19(24)27)3-4-25-16(18)10-23/h1-5,11-12H,6-9H2,(H2,24,27)
InChIKeyKILANJSHHMILAR-UHFFFAOYSA-N
XLogP4.29
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide (CID 175735519) is 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide is N#Cc1nccc(C(N)=O)c1C1CC2(CC(c3nc4cc(Cl)ccc4o3)C2)C1.
What is the InChIKey of 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide?
The InChIKey is KILANJSHHMILAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-13-1-2-17-15(5-13)26-20(28-17)12-8-21(9-12)6-11(7-21)18-14(19(24)27)3-4-25-16(18)10-23/h1-5,11-12H,6-9H2,(H2,24,27).
What are the key properties of 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide?
3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyanopyridine-4-carboxamide is sourced from PubChem (CID 175735519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).