N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide

C24H27F2N3O4 — CID 170720249

IUPACN-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(O[C@H]2CC3=CC3C2)cc1F
InChIInChI=1S/C24H27F2N3O4/c1-4-19-21(28-23(33-19)29-11-24(5-2,12-29)31-3)22(30)27-18-9-17(26)20(10-16(18)25)32-15-7-13-6-14(13)8-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,27,30)/t13?,15-/m1/s1
InChIKeyNGDFWUKGNFQVOG-AWKYBWMHSA-N
MW459.49 g/mol
LogP4.48
Rot. Bonds8

About N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide

N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide (PubChem CID 170720249) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
PubChem CID170720249
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC NameN-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(O[C@H]2CC3=CC3C2)cc1F
InChIInChI=1S/C24H27F2N3O4/c1-4-19-21(28-23(33-19)29-11-24(5-2,12-29)31-3)22(30)27-18-9-17(26)20(10-16(18)25)32-15-7-13-6-14(13)8-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,27,30)/t13?,15-/m1/s1
InChIKeyNGDFWUKGNFQVOG-AWKYBWMHSA-N
XLogP4.48
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide (CID 170720249) is N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide is CCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(O[C@H]2CC3=CC3C2)cc1F.
What is the InChIKey of N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is NGDFWUKGNFQVOG-AWKYBWMHSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-4-19-21(28-23(33-19)29-11-24(5-2,12-29)31-3)22(30)27-18-9-17(26)20(10-16(18)25)32-15-7-13-6-14(13)8-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,27,30)/t13?,15-/m1/s1.
What are the key properties of N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-bicyclo[3.1.0]hex-1(6)-enyl]oxy]-2,5-difluorophenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).