1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C15H18ClFN2O3 — CID 129421908

IUPAC1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H18ClFN2O3/c16-10-3-1-8(5-11(10)17)13(20)7-18-15(21)19-12-6-9-2-4-14(12)22-9/h1,3,5,9,12-14,20H,2,4,6-7H2,(H2,18,19,21)/t9-,12-,13-,14-/m1/s1
InChIKeyDXJDVNFAASGOKD-ICGCDAGXSA-N
MW328.77 g/mol
LogP2.13
Rot. Bonds4

About 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129421908) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129421908
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H18ClFN2O3/c16-10-3-1-8(5-11(10)17)13(20)7-18-15(21)19-12-6-9-2-4-14(12)22-9/h1,3,5,9,12-14,20H,2,4,6-7H2,(H2,18,19,21)/t9-,12-,13-,14-/m1/s1
InChIKeyDXJDVNFAASGOKD-ICGCDAGXSA-N
XLogP2.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Related Compounds

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
CID 97248868
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 167753113
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
CID 97328956
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248881
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248880
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 97248748
1-(2-methyl-3-methylsulfanylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587193
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714501
(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
CID 97328969
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129421908) is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is DXJDVNFAASGOKD-ICGCDAGXSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c16-10-3-1-8(5-11(10)17)13(20)7-18-15(21)19-12-6-9-2-4-14(12)22-9/h1,3,5,9,12-14,20H,2,4,6-7H2,(H2,18,19,21)/t9-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 328.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129421908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).