1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea

C18H19N3O3 — CID 138053836

IUPAC1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea
SMILESO=C(Nc1cccc(Oc2ccccc2)n1)N[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H19N3O3/c22-18(19-14-11-13-9-10-15(14)23-13)21-16-7-4-8-17(20-16)24-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H2,19,20,21,22)/t13-,14-,15+/m1/s1
InChIKeyMNTAADDDAHAQBM-KFWWJZLASA-N
MW325.37 g/mol
LogP3.32
Rot. Bonds4

About 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea

1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea (PubChem CID 138053836) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea
PubChem CID138053836
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea
SMILESO=C(Nc1cccc(Oc2ccccc2)n1)N[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H19N3O3/c22-18(19-14-11-13-9-10-15(14)23-13)21-16-7-4-8-17(20-16)24-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H2,19,20,21,22)/t13-,14-,15+/m1/s1
InChIKeyMNTAADDDAHAQBM-KFWWJZLASA-N
XLogP3.32
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea with MolForge

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80719402
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714704
1-(1-hydroxy-2-methylpropan-2-yl)-3-(6-phenoxy-2-pyridinyl)urea
CID 167851183
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
1-[(R)-cyclobutyl(phenyl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849832
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714501
1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80720753
1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129424882
1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)-3-(5-phenoxy-2-pyridinyl)urea
CID 166331322
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 166262534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea?
The IUPAC name of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea (CID 138053836) is 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea?
The canonical SMILES for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea is O=C(Nc1cccc(Oc2ccccc2)n1)N[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea?
The InChIKey is MNTAADDDAHAQBM-KFWWJZLASA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(19-14-11-13-9-10-15(14)23-13)21-16-7-4-8-17(20-16)24-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H2,19,20,21,22)/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea?
1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea has a molecular weight of 325.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-2-pyridinyl)urea is sourced from PubChem (CID 138053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).