1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

C17H20F2N2O2 — CID 75380027

IUPAC1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESO=C(NC1CC2CCC1O2)NC(c1cc(F)ccc1F)C1CC1
InChIInChI=1S/C17H20F2N2O2/c18-10-3-5-13(19)12(7-10)16(9-1-2-9)21-17(22)20-14-8-11-4-6-15(14)23-11/h3,5,7,9,11,14-16H,1-2,4,6,8H2,(H2,20,21,22)
InChIKeyCYNKYAOHECPYCO-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.04
Rot. Bonds4

About 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (PubChem CID 75380027) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.

Molecular Properties

Compound Name1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
PubChem CID75380027
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESO=C(NC1CC2CCC1O2)NC(c1cc(F)ccc1F)C1CC1
InChIInChI=1S/C17H20F2N2O2/c18-10-3-5-13(19)12(7-10)16(9-1-2-9)21-17(22)20-14-8-11-4-6-15(14)23-11/h3,5,7,9,11,14-16H,1-2,4,6,8H2,(H2,20,21,22)
InChIKeyCYNKYAOHECPYCO-UHFFFAOYSA-N
XLogP3.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 46577481
1-Cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
CID 71889391
1-[2-(2-Fluorophenyl)cyclopropyl]-3-(oxolan-2-ylmethyl)urea
CID 72145203
1-[2-(2,4-Difluorophenyl)cyclopropyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587197
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-2-yl]methyl]urea
CID 84587217
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84598160
1-(2,3,3a,4,5,6,7,7a-Octahydro-1-benzofuran-4-yl)-3-[2-(3-fluorophenyl)cyclopropyl]urea
CID 86770949
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 119051730
N-[1-(2,3-difluorophenyl)ethyl]-3-(oxolan-2-yl)morpholine-4-carboxamide
CID 128390716
1-[(3R,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612954
1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612955
1-[(3R,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612970

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The IUPAC name of 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (CID 75380027) is 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.
What is the SMILES notation for 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The canonical SMILES for 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is O=C(NC1CC2CCC1O2)NC(c1cc(F)ccc1F)C1CC1.
What is the InChIKey of 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The InChIKey is CYNKYAOHECPYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c18-10-3-5-13(19)12(7-10)16(9-1-2-9)21-17(22)20-14-8-11-4-6-15(14)23-11/h3,5,7,9,11,14-16H,1-2,4,6,8H2,(H2,20,21,22).
What are the key properties of 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea has a molecular weight of 322.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is sourced from PubChem (CID 75380027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).