2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide

C28H30ClFN2O3 — CID 71228561

IUPAC2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide
SMILESCCCCC#CC(C)(CC(C)(C)c1cc(F)ccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C28H30ClFN2O3/c1-6-7-8-9-14-28(5,17-27(3,4)23-15-19(30)10-13-24(23)29)26(34)31-20-11-12-21-22(16-20)18(2)32-35-25(21)33/h10-13,15-16H,6-8,17H2,1-5H3,(H,31,34)
InChIKeyIXGSXQMUSZBQQR-UHFFFAOYSA-N
MW497.01 g/mol
LogP6.80
Rot. Bonds7

About 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide

2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide (PubChem CID 71228561) has the molecular formula C28H30ClFN2O3 and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide.

Molecular Properties

Compound Name2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide
PubChem CID71228561
Molecular FormulaC28H30ClFN2O3
Molecular Weight497.01 g/mol
Exact Mass496.19
IUPAC Name2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide
SMILESCCCCC#CC(C)(CC(C)(C)c1cc(F)ccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C28H30ClFN2O3/c1-6-7-8-9-14-28(5,17-27(3,4)23-15-19(30)10-13-24(23)29)26(34)31-20-11-12-21-22(16-20)18(2)32-35-25(21)33/h10-13,15-16H,6-8,17H2,1-5H3,(H,31,34)
InChIKeyIXGSXQMUSZBQQR-UHFFFAOYSA-N
XLogP6.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948869
2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948410
4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 58794014
4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10209262
2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 90889727
4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
CID 23518460
2-hydroxy-4,4-dimethyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(4-methylphenyl)methyl]pentanamide
CID 25099242
6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one
CID 69117244
4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate
CID 161328155
2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
CID 15948517
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10139942
2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(4-methylphenyl)-2-phenylacetamide
CID 71027221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide?
The IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide (CID 71228561) is 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide.
What is the SMILES notation for 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide?
The canonical SMILES for 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide is CCCCC#CC(C)(CC(C)(C)c1cc(F)ccc1Cl)C(=O)Nc1ccc2c(=O)onc(C)c2c1.
What is the InChIKey of 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide?
The InChIKey is IXGSXQMUSZBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3/c1-6-7-8-9-14-28(5,17-27(3,4)23-15-19(30)10-13-24(23)29)26(34)31-20-11-12-21-22(16-20)18(2)32-35-25(21)33/h10-13,15-16H,6-8,17H2,1-5H3,(H,31,34).
What are the key properties of 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide?
2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide has a molecular weight of 497.01 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide is sourced from PubChem (CID 71228561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).