1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C18H23F2N3O2 — CID 91779685

IUPAC1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1
InChIInChI=1S/C18H23F2N3O2/c19-11-4-5-14(13(20)10-11)21-18(24)22-15-12-6-9-25-17(12)16(15)23-7-2-1-3-8-23/h4-5,10,12,15-17H,1-3,6-9H2,(H2,21,22,24)/t12-,15+,16-,17-/m1/s1
InChIKeyKZISUFQQFHJLCI-VJUNAUMWSA-N
MW351.40 g/mol
LogP2.73
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 91779685) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID91779685
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1
InChIInChI=1S/C18H23F2N3O2/c19-11-4-5-14(13(20)10-11)21-18(24)22-15-12-6-9-25-17(12)16(15)23-7-2-1-3-8-23/h4-5,10,12,15-17H,1-3,6-9H2,(H2,21,22,24)/t12-,15+,16-,17-/m1/s1
InChIKeyKZISUFQQFHJLCI-VJUNAUMWSA-N
XLogP2.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 91779685) is 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is O=C(Nc1ccc(F)cc1F)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is KZISUFQQFHJLCI-VJUNAUMWSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c19-11-4-5-14(13(20)10-11)21-18(24)22-15-12-6-9-25-17(12)16(15)23-7-2-1-3-8-23/h4-5,10,12,15-17H,1-3,6-9H2,(H2,21,22,24)/t12-,15+,16-,17-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 351.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 91779685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).