N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide

C33H35FN4O3 — CID 166977237

IUPACN-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide
SMILESC=C1Nc2ccc(-c3cccc(N(CC4=C5CC(c6noc(C(C)(C)C)n6)(CC4)C5)C(=O)C(=C)CCF)c3)cc2O1
InChIInChI=1S/C33H35FN4O3/c1-20(12-14-34)29(39)38(26-8-6-7-22(15-26)23-9-10-27-28(16-23)40-21(2)35-27)19-24-11-13-33(17-25(24)18-33)30-36-31(41-37-30)32(3,4)5/h6-10,15-16,35H,1-2,11-14,17-19H2,3-5H3
InChIKeyQHKKCERDQGIWAF-UHFFFAOYSA-N
MW554.67 g/mol
LogP7.38
Rot. Bonds8

About N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide

N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide (PubChem CID 166977237) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide
PubChem CID166977237
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC NameN-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide
SMILESC=C1Nc2ccc(-c3cccc(N(CC4=C5CC(c6noc(C(C)(C)C)n6)(CC4)C5)C(=O)C(=C)CCF)c3)cc2O1
InChIInChI=1S/C33H35FN4O3/c1-20(12-14-34)29(39)38(26-8-6-7-22(15-26)23-9-10-27-28(16-23)40-21(2)35-27)19-24-11-13-33(17-25(24)18-33)30-36-31(41-37-30)32(3,4)5/h6-10,15-16,35H,1-2,11-14,17-19H2,3-5H3
InChIKeyQHKKCERDQGIWAF-UHFFFAOYSA-N
XLogP7.38
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide with MolForge

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Related Compounds

N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 166976975
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
CID 166977110
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-dimethylphosphorylphenyl)phenyl]-2-(oxan-4-yl)acetamide
CID 171473237
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[4-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-fluoro-2-methylidenebutanamide
CID 166976783
tert-butyl N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-propan-2-yloxyphenyl)phenyl]carbamate
CID 161414399
N-[3-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)phenyl]-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoro-2-methylidenebutanamide
CID 166977342
4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide
CID 166977355
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(6-oxo-1H-pyridazin-4-yl)phenyl]oxane-4-carboxamide
CID 155063074
N-[3-[4-(4-amino-1,2,5-oxadiazol-3-yl)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154683190
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(5-methoxypyrimidin-2-yl)phenyl]acetamide
CID 171474351
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 159353051

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide?
The IUPAC name of N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide (CID 166977237) is N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide.
What is the SMILES notation for N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide?
The canonical SMILES for N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide is C=C1Nc2ccc(-c3cccc(N(CC4=C5CC(c6noc(C(C)(C)C)n6)(CC4)C5)C(=O)C(=C)CCF)c3)cc2O1.
What is the InChIKey of N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide?
The InChIKey is QHKKCERDQGIWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-20(12-14-34)29(39)38(26-8-6-7-22(15-26)23-9-10-27-28(16-23)40-21(2)35-27)19-24-11-13-33(17-25(24)18-33)30-36-31(41-37-30)32(3,4)5/h6-10,15-16,35H,1-2,11-14,17-19H2,3-5H3.
What are the key properties of N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide?
N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide has a molecular weight of 554.67 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide is sourced from PubChem (CID 166977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).