1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea

C15H17F2N3O3 — CID 168892244

IUPAC1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
SMILESO=C(NCc1ccnc(OC(F)F)c1)N[C@H]1C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C15H17F2N3O3/c16-14(17)23-11-6-8(4-5-18-11)7-19-15(22)20-12-9-2-1-3-10(9)13(12)21/h4-6,9-10,12,14H,1-3,7H2,(H2,19,20,22)/t9-,10+,12-/m1/s1
InChIKeyUIZWOXIDLNUUEB-JFGNBEQYSA-N
MW325.31 g/mol
LogP1.85
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea (PubChem CID 168892244) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
PubChem CID168892244
Molecular FormulaC15H17F2N3O3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
SMILESO=C(NCc1ccnc(OC(F)F)c1)N[C@H]1C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C15H17F2N3O3/c16-14(17)23-11-6-8(4-5-18-11)7-19-15(22)20-12-9-2-1-3-10(9)13(12)21/h4-6,9-10,12,14H,1-3,7H2,(H2,19,20,22)/t9-,10+,12-/m1/s1
InChIKeyUIZWOXIDLNUUEB-JFGNBEQYSA-N
XLogP1.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea (CID 168892244) is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea is O=C(NCc1ccnc(OC(F)F)c1)N[C@H]1C(=O)[C@H]2CCC[C@H]21.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea?
The InChIKey is UIZWOXIDLNUUEB-JFGNBEQYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c16-14(17)23-11-6-8(4-5-18-11)7-19-15(22)20-12-9-2-1-3-10(9)13(12)21/h4-6,9-10,12,14H,1-3,7H2,(H2,19,20,22)/t9-,10+,12-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea?
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea has a molecular weight of 325.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea is sourced from PubChem (CID 168892244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).