1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea

C16H20ClN3O2 — CID 86797393

IUPAC1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
SMILESCc1nccc(NC(=O)NC2C3CCOC3C23CCC3)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-9-12(17)11(3-7-18-9)19-15(21)20-13-10-4-8-22-14(10)16(13)5-2-6-16/h3,7,10,13-14H,2,4-6,8H2,1H3,(H2,18,19,20,21)
InChIKeySHOYNQXKTXEOJT-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.12
Rot. Bonds2

About 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea

1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea (PubChem CID 86797393) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea.

Molecular Properties

Compound Name1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
PubChem CID86797393
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
SMILESCc1nccc(NC(=O)NC2C3CCOC3C23CCC3)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-9-12(17)11(3-7-18-9)19-15(21)20-13-10-4-8-22-14(10)16(13)5-2-6-16/h3,7,10,13-14H,2,4-6,8H2,1H3,(H2,18,19,20,21)
InChIKeySHOYNQXKTXEOJT-UHFFFAOYSA-N
XLogP3.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The IUPAC name of 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea (CID 86797393) is 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea.
What is the SMILES notation for 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The canonical SMILES for 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea is Cc1nccc(NC(=O)NC2C3CCOC3C23CCC3)c1Cl.
What is the InChIKey of 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The InChIKey is SHOYNQXKTXEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-9-12(17)11(3-7-18-9)19-15(21)20-13-10-4-8-22-14(10)16(13)5-2-6-16/h3,7,10,13-14H,2,4-6,8H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea has a molecular weight of 321.81 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methyl-4-pyridinyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea is sourced from PubChem (CID 86797393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).